N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide

C21H17Cl2N7O2 — CID 118457021

IUPACN-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C21H17Cl2N7O2/c22-15-5-11(12-6-25-10-26-7-12)1-2-14(15)21(31)28-13-3-4-30(9-13)20-18-17(16(23)8-27-20)19(24)29-32-18/h1-2,5-8,10,13H,3-4,9H2,(H2,24,29)(H,28,31)/t13-/m1/s1
InChIKeyTUNLMVOWHTWZFQ-CYBMUJFWSA-N
MW470.32 g/mol
LogP3.58
Rot. Bonds4

About N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide

N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide (PubChem CID 118457021) has the molecular formula C21H17Cl2N7O2 and a molecular weight of 470.32 g/mol. Its IUPAC name is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide
PubChem CID118457021
Molecular FormulaC21H17Cl2N7O2
Molecular Weight470.32 g/mol
Exact Mass469.08
IUPAC NameN-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide
SMILESNc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12
InChIInChI=1S/C21H17Cl2N7O2/c22-15-5-11(12-6-25-10-26-7-12)1-2-14(15)21(31)28-13-3-4-30(9-13)20-18-17(16(23)8-27-20)19(24)29-32-18/h1-2,5-8,10,13H,3-4,9H2,(H2,24,29)(H,28,31)/t13-/m1/s1
InChIKeyTUNLMVOWHTWZFQ-CYBMUJFWSA-N
XLogP3.58
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide with MolForge

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Related Compounds

US9969724, Example 45
CID 118456920
US9969724, Example 32
CID 118456931
US9969724, Example 29
CID 118456946
US9969724, Example 44
CID 118457044
US9969724, Example 5
CID 118457052
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 58072781
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 137647928
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
CID 137653817
US9969724, Example 35
CID 118456965
N-((1S*,4S*,7R*)-2-(3-Amino-4-chloroisoxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl)-2-chloro-4-(1-(difluoromethyl)-6-oxo-1,6-dihydropyridin-3-yl)benzamide
CID 118463293
US9969724, Example 50
CID 118465795
US9969724, Example 37
CID 129098547

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide (CID 118457021) is N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide is Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12.
What is the InChIKey of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide?
The InChIKey is TUNLMVOWHTWZFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17Cl2N7O2/c22-15-5-11(12-6-25-10-26-7-12)1-2-14(15)21(31)28-13-3-4-30(9-13)20-18-17(16(23)8-27-20)19(24)29-32-18/h1-2,5-8,10,13H,3-4,9H2,(H2,24,29)(H,28,31)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide?
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide has a molecular weight of 470.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 118457021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).