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

C19H21ClN6O2 — CID 69188066

IUPACN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@]2(N)CCN(c3ncnc4[nH]cc(Cl)c34)C2)cc1
InChIInChI=1S/C19H21ClN6O2/c1-28-13-4-2-12(3-5-13)18(27)23-9-19(21)6-7-26(10-19)17-15-14(20)8-22-16(15)24-11-25-17/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
InChIKeyKTFGAAXVVKERAS-IBGZPJMESA-N
MW400.87 g/mol
LogP1.96
Rot. Bonds5

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

N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide (PubChem CID 69188066) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 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]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide
PubChem CID69188066
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@]2(N)CCN(c3ncnc4[nH]cc(Cl)c34)C2)cc1
InChIInChI=1S/C19H21ClN6O2/c1-28-13-4-2-12(3-5-13)18(27)23-9-19(21)6-7-26(10-19)17-15-14(20)8-22-16(15)24-11-25-17/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
InChIKeyKTFGAAXVVKERAS-IBGZPJMESA-N
XLogP1.96
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide
CID 69163097
N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzamide
CID 69237839
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
CID 46837905
N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide
CID 69237595
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
CID 25061501
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 69237605
3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 59671658
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]oxolane-2-carboxamide
CID 69241129
4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 59671685
3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 69237618
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-methyl-2H-pyrrol-5-amine
CID 143617074
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 167751259

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]-4-methoxybenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide (CID 69188066) is N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide.
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]-4-methoxybenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@]2(N)CCN(c3ncnc4[nH]cc(Cl)c34)C2)cc1.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is KTFGAAXVVKERAS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-28-13-4-2-12(3-5-13)18(27)23-9-19(21)6-7-26(10-19)17-15-14(20)8-22-16(15)24-11-25-17/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/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]-4-methoxybenzamide?
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 400.87 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-methoxybenzamide is sourced from PubChem (CID 69188066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).