4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C16H16ClN5O — CID 87184940

IUPAC4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)nc(NCC2CCCO2)n1
InChIInChI=1S/C16H16ClN5O/c17-14-7-13(12-9-19-15-11(12)4-1-5-18-15)21-16(22-14)20-8-10-3-2-6-23-10/h1,4-5,7,9-10H,2-3,6,8H2,(H,18,19)(H,20,21,22)
InChIKeyLBRKEJCSGFTJOW-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.26
Rot. Bonds4

About 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 87184940) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID87184940
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)nc(NCC2CCCO2)n1
InChIInChI=1S/C16H16ClN5O/c17-14-7-13(12-9-19-15-11(12)4-1-5-18-15)21-16(22-14)20-8-10-3-2-6-23-10/h1,4-5,7,9-10H,2-3,6,8H2,(H,18,19)(H,20,21,22)
InChIKeyLBRKEJCSGFTJOW-UHFFFAOYSA-N
XLogP3.26
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 87184931
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
2,6-dichloro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 159289441
N-[[(2S)-oxolan-2-yl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68712699
3-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 62254757
N-(2,6-dichlorophenyl)-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324672
4-N-(2,3-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886962
4-N-benzyl-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935698
N-[(2-chlorophenyl)methyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324545
2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 122081852
2-N-(oxolan-2-ylmethyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932649
N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109206754

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 87184940) is 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is Clc1cc(-c2c[nH]c3ncccc23)nc(NCC2CCCO2)n1.
What is the InChIKey of 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is LBRKEJCSGFTJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-14-7-13(12-9-19-15-11(12)4-1-5-18-15)21-16(22-14)20-8-10-3-2-6-23-10/h1,4-5,7,9-10H,2-3,6,8H2,(H,18,19)(H,20,21,22).
What are the key properties of 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 329.79 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(oxolan-2-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 87184940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).