N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane

C41H44Cl4N12O6 — CID 160814642

IUPACN-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane
SMILESC.COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N)nc3cn2)c1Cl.COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N=[N+]=[N-])nc3cn2)c1Cl
InChIInChI=1S/C20H19Cl2N7O3.C20H21Cl2N5O3.CH4/c1-30-15-6-16(31-2)19(22)17(18(15)21)12-5-10-7-25-20(26-13(10)8-24-12)27-14-9-32-4-3-11(14)28-29-23;1-28-15-6-16(29-2)19(22)17(18(15)21)12-5-10-7-25-20(26-13(10)8-24-12)27-14-9-30-4-3-11(14)23;/h5-8,11,14H,3-4,9H2,1-2H3,(H,25,26,27);5-8,11,14H,3-4,9,23H2,1-2H3,(H,25,26,27);1H4/t2*11-,14+;/m00./s1
InChIKeySETAGMUZCKFGRO-QZLJBVNMSA-N
MW942.69 g/mol
LogP9.08
Rot. Bonds11

About N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane

N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane (PubChem CID 160814642) has the molecular formula C41H44Cl4N12O6 and a molecular weight of 942.69 g/mol. Its IUPAC name is N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane.

Molecular Properties

Compound NameN-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane
PubChem CID160814642
Molecular FormulaC41H44Cl4N12O6
Molecular Weight942.69 g/mol
Exact Mass940.23
IUPAC NameN-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane
SMILESC.COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N)nc3cn2)c1Cl.COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N=[N+]=[N-])nc3cn2)c1Cl
InChIInChI=1S/C20H19Cl2N7O3.C20H21Cl2N5O3.CH4/c1-30-15-6-16(31-2)19(22)17(18(15)21)12-5-10-7-25-20(26-13(10)8-24-12)27-14-9-32-4-3-11(14)28-29-23;1-28-15-6-16(29-2)19(22)17(18(15)21)12-5-10-7-25-20(26-13(10)8-24-12)27-14-9-30-4-3-11(14)23;/h5-8,11,14H,3-4,9H2,1-2H3,(H,25,26,27);5-8,11,14H,3-4,9,23H2,1-2H3,(H,25,26,27);1H4/t2*11-,14+;/m00./s1
InChIKeySETAGMUZCKFGRO-QZLJBVNMSA-N
XLogP9.08
TPSA231.56 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.69
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane with MolForge

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Related Compounds

N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 139385336
N-[(3S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 135179974
(3S,4S)-4-azidooxan-3-amine;N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;2-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine;hydrochloride
CID 157412520
N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 167095572
2-[[(3S)-4-azidooxan-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrimido[5,4-c][1,8]naphthyridin-5-one
CID 166930205
N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179753
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide
CID 139456444
N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
CID 135180243
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180770
(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide
CID 158108296
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-[(3S,4R)-4-methyloxolan-3-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 157302741
3-N-[6-(2,6-difluoro-3-methoxy-5-methylphenyl)-8-(3-methoxyazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine
CID 135180734

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane?
The IUPAC name of N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane (CID 160814642) is N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane.
What is the SMILES notation for N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane?
The canonical SMILES for N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane is C.COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N)nc3cn2)c1Cl.COc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N=[N+]=[N-])nc3cn2)c1Cl.
What is the InChIKey of N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane?
The InChIKey is SETAGMUZCKFGRO-QZLJBVNMSA-N. The full InChI is InChI=1S/C20H19Cl2N7O3.C20H21Cl2N5O3.CH4/c1-30-15-6-16(31-2)19(22)17(18(15)21)12-5-10-7-25-20(26-13(10)8-24-12)27-14-9-32-4-3-11(14)28-29-23;1-28-15-6-16(29-2)19(22)17(18(15)21)12-5-10-7-25-20(26-13(10)8-24-12)27-14-9-30-4-3-11(14)23;/h5-8,11,14H,3-4,9H2,1-2H3,(H,25,26,27);5-8,11,14H,3-4,9,23H2,1-2H3,(H,25,26,27);1H4/t2*11-,14+;/m00./s1.
What are the key properties of N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane?
N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane has a molecular weight of 942.69 g/mol, XLogP of 9.08, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine;(3S,4S)-3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]oxane-3,4-diamine;methane is sourced from PubChem (CID 160814642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).