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

C20H19Cl2N7O3 — CID 139385336

IUPACN-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N=[N+]=[N-])nc3cn2)c1Cl
InChIInChI=1S/C20H19Cl2N7O3/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/h5-8,11,14H,3-4,9H2,1-2H3,(H,25,26,27)/t11-,14+/m0/s1
InChIKeyIWIXUIWQARMMDO-SMDDNHRTSA-N
MW476.32 g/mol
LogP4.90
Rot. Bonds6

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

N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 139385336) has the molecular formula C20H19Cl2N7O3 and a molecular weight of 476.32 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.

Molecular Properties

Compound NameN-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID139385336
Molecular FormulaC20H19Cl2N7O3
Molecular Weight476.32 g/mol
Exact Mass475.09
IUPAC NameN-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N[C@@H]4COCC[C@@H]4N=[N+]=[N-])nc3cn2)c1Cl
InChIInChI=1S/C20H19Cl2N7O3/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/h5-8,11,14H,3-4,9H2,1-2H3,(H,25,26,27)/t11-,14+/m0/s1
InChIKeyIWIXUIWQARMMDO-SMDDNHRTSA-N
XLogP4.90
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-[(3S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 135179974
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
(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
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
(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
N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide
CID 135180083

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?
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 (CID 139385336) is N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine.
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?
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 is 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?
The InChIKey is IWIXUIWQARMMDO-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H19Cl2N7O3/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/h5-8,11,14H,3-4,9H2,1-2H3,(H,25,26,27)/t11-,14+/m0/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?
N-[(3S,4S)-4-azidooxan-3-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 476.32 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 139385336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).