N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

C22H28ClN7O2 — CID 59085736

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILESCc1cnc(NCCCNCC2CC2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C22H28ClN7O2/c1-14-8-27-21(25-6-2-5-24-9-15-3-4-15)22(32)30(14)13-19(31)26-10-16-7-17-18(23)12-29-20(17)28-11-16/h7-8,11-12,15,24H,2-6,9-10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29)
InChIKeyRMPDCXSBIJXMQE-UHFFFAOYSA-N
MW457.97 g/mol
LogP2.20
Rot. Bonds11

About N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 59085736) has the molecular formula C22H28ClN7O2 and a molecular weight of 457.97 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
PubChem CID59085736
Molecular FormulaC22H28ClN7O2
Molecular Weight457.97 g/mol
Exact Mass457.20
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILESCc1cnc(NCCCNCC2CC2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C22H28ClN7O2/c1-14-8-27-21(25-6-2-5-24-9-15-3-4-15)22(32)30(14)13-19(31)26-10-16-7-17-18(23)12-29-20(17)28-11-16/h7-8,11-12,15,24H,2-6,9-10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29)
InChIKeyRMPDCXSBIJXMQE-UHFFFAOYSA-N
XLogP2.20
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide
CID 59085689
2-[3-[[(2R,4R)-1-(cyclopropylmethyl)-4-methylpiperidin-2-yl]methylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-1H-indol-5-yl)methyl]acetamide
CID 15491487
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[3-(3-cyclopropylpropylamino)-6-methyl-2-oxopyrazin-1-yl]acetamide
CID 86291383
2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 22185121
N-[(3-chlorophenyl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-4-ylethylamino)pyrazin-1-yl]acetamide
CID 86291020
2-[3-[2-[3-(hydroxymethyl)phenyl]ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-1H-indol-5-yl)methyl]acetamide
CID 67603385
2-[3-[2-[3-(2-aminoethoxy)phenyl]ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-1H-indol-5-yl)methyl]acetamide
CID 59900530
2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide
CID 59085755
2-[3-[[(3R,4S)-4-cyclopropylpyrrolidin-3-yl]methylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)acetamide
CID 59085827
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide
CID 59085658
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride
CID 162333986
N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide
CID 54140949

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 59085736) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is Cc1cnc(NCCCNCC2CC2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1.
What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is RMPDCXSBIJXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O2/c1-14-8-27-21(25-6-2-5-24-9-15-3-4-15)22(32)30(14)13-19(31)26-10-16-7-17-18(23)12-29-20(17)28-11-16/h7-8,11-12,15,24H,2-6,9-10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29).
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 457.97 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 59085736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).