N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide

C19H20ClFN6O — CID 69186625

IUPACN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)NC[C@@]1(N)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C19H20ClFN6O/c1-11-12(3-2-4-14(11)21)18(28)24-8-19(22)5-6-27(9-19)17-15-13(20)7-23-16(15)25-10-26-17/h2-4,7,10H,5-6,8-9,22H2,1H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
InChIKeyFNCFKFYOZNIACE-IBGZPJMESA-N
MW402.86 g/mol
LogP2.40
Rot. Bonds4

About N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide

N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide (PubChem CID 69186625) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide
PubChem CID69186625
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)NC[C@@]1(N)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C19H20ClFN6O/c1-11-12(3-2-4-14(11)21)18(28)24-8-19(22)5-6-27(9-19)17-15-13(20)7-23-16(15)25-10-26-17/h2-4,7,10H,5-6,8-9,22H2,1H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
InChIKeyFNCFKFYOZNIACE-IBGZPJMESA-N
XLogP2.40
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide (CID 69186625) is N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide is Cc1c(F)cccc1C(=O)NC[C@@]1(N)CCN(c2ncnc3[nH]cc(Cl)c23)C1.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide?
The InChIKey is FNCFKFYOZNIACE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20ClFN6O/c1-11-12(3-2-4-14(11)21)18(28)24-8-19(22)5-6-27(9-19)17-15-13(20)7-23-16(15)25-10-26-17/h2-4,7,10H,5-6,8-9,22H2,1H3,(H,24,28)(H,23,25,26)/t19-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide?
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide has a molecular weight of 402.86 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 69186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).