N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H21N5O — CID 171513421

IUPACN-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C18H21N5O/c1-23(11-13-4-7-24-8-5-13)18-15-9-16(14-3-2-6-19-10-14)22-17(15)20-12-21-18/h2-3,6,9-10,12-13H,4-5,7-8,11H2,1H3,(H,20,21,22)
InChIKeyYMPJMRRKAWBONH-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.88
Rot. Bonds4

About N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513421) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513421
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C18H21N5O/c1-23(11-13-4-7-24-8-5-13)18-15-9-16(14-3-2-6-19-10-14)22-17(15)20-12-21-18/h2-3,6,9-10,12-13H,4-5,7-8,11H2,1H3,(H,20,21,22)
InChIKeyYMPJMRRKAWBONH-UHFFFAOYSA-N
XLogP2.88
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513421) is N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccnc3)cc12.
What is the InChIKey of N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YMPJMRRKAWBONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-23(11-13-4-7-24-8-5-13)18-15-9-16(14-3-2-6-19-10-14)22-17(15)20-12-21-18/h2-3,6,9-10,12-13H,4-5,7-8,11H2,1H3,(H,20,21,22).
What are the key properties of N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 323.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).