6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine

C21H23N7O2 — CID 56948742

IUPAC6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine
SMILESCOc1cc2ncnc(N(C)[C@@H]3CCN(c4ncnc5[nH]ccc45)C3)c2cc1OC
InChIInChI=1S/C21H23N7O2/c1-27(20-15-8-17(29-2)18(30-3)9-16(15)23-11-25-20)13-5-7-28(10-13)21-14-4-6-22-19(14)24-12-26-21/h4,6,8-9,11-13H,5,7,10H2,1-3H3,(H,22,24,26)/t13-/m1/s1
InChIKeyNKZDARSZVOPRKB-CYBMUJFWSA-N
MW405.46 g/mol
LogP2.63
Rot. Bonds5

About 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine

6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine (PubChem CID 56948742) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine
PubChem CID56948742
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine
SMILESCOc1cc2ncnc(N(C)[C@@H]3CCN(c4ncnc5[nH]ccc45)C3)c2cc1OC
InChIInChI=1S/C21H23N7O2/c1-27(20-15-8-17(29-2)18(30-3)9-16(15)23-11-25-20)13-5-7-28(10-13)21-14-4-6-22-19(14)24-12-26-21/h4,6,8-9,11-13H,5,7,10H2,1-3H3,(H,22,24,26)/t13-/m1/s1
InChIKeyNKZDARSZVOPRKB-CYBMUJFWSA-N
XLogP2.63
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine (CID 56948742) is 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine is COc1cc2ncnc(N(C)[C@@H]3CCN(c4ncnc5[nH]ccc45)C3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine?
The InChIKey is NKZDARSZVOPRKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-27(20-15-8-17(29-2)18(30-3)9-16(15)23-11-25-20)13-5-7-28(10-13)21-14-4-6-22-19(14)24-12-26-21/h4,6,8-9,11-13H,5,7,10H2,1-3H3,(H,22,24,26)/t13-/m1/s1.
What are the key properties of 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine?
6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine has a molecular weight of 405.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]quinazolin-4-amine is sourced from PubChem (CID 56948742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).