N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C22H23Cl2N5O4 — CID 155058493

IUPACN-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1COCC1Nc1ncc2c(ccn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIInChI=1S/C22H23Cl2N5O4/c1-4-19(30)26-14-10-33-11-15(14)28-22-25-8-16-13(27-22)5-6-29(16)9-12-20(23)17(31-2)7-18(32-3)21(12)24/h4-8,14-15H,1,9-11H2,2-3H3,(H,26,30)(H,25,27,28)
InChIKeyZGVHASUZPNKLGC-UHFFFAOYSA-N
MW492.36 g/mol
LogP3.29
Rot. Bonds8

About N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 155058493) has the molecular formula C22H23Cl2N5O4 and a molecular weight of 492.36 g/mol. Its IUPAC name is N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID155058493
Molecular FormulaC22H23Cl2N5O4
Molecular Weight492.36 g/mol
Exact Mass491.11
IUPAC NameN-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1COCC1Nc1ncc2c(ccn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIInChI=1S/C22H23Cl2N5O4/c1-4-19(30)26-14-10-33-11-15(14)28-22-25-8-16-13(27-22)5-6-29(16)9-12-20(23)17(31-2)7-18(32-3)21(12)24/h4-8,14-15H,1,9-11H2,2-3H3,(H,26,30)(H,25,27,28)
InChIKeyZGVHASUZPNKLGC-UHFFFAOYSA-N
XLogP3.29
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide with MolForge

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Related Compounds

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
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-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 155058630
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 118041422
N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
CID 160706218
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 155889479
N-[(3R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 163457307
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179776
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139385487
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
CID 86269796
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456519
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
CID 130433076

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 155058493) is N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COCC1Nc1ncc2c(ccn2Cc2c(Cl)c(OC)cc(OC)c2Cl)n1.
What is the InChIKey of N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is ZGVHASUZPNKLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O4/c1-4-19(30)26-14-10-33-11-15(14)28-22-25-8-16-13(27-22)5-6-29(16)9-12-20(23)17(31-2)7-18(32-3)21(12)24/h4-8,14-15H,1,9-11H2,2-3H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 492.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 155058493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).