N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H28N6O2 — CID 118115578

IUPACN-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC4CCCC4)c3n2)CC1
InChIInChI=1S/C21H28N6O2/c1-2-18(28)27-9-7-15(8-10-27)25-17-13-23-20-19(26-17)16(12-22-20)21(29)24-11-14-5-3-4-6-14/h2,12-15H,1,3-11H2,(H,22,23)(H,24,29)(H,25,26)
InChIKeyXNINTLXGNQHPKB-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.47
Rot. Bonds6

About N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115578) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115578
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC4CCCC4)c3n2)CC1
InChIInChI=1S/C21H28N6O2/c1-2-18(28)27-9-7-15(8-10-27)25-17-13-23-20-19(26-17)16(12-22-20)21(29)24-11-14-5-3-4-6-14/h2,12-15H,1,3-11H2,(H,22,23)(H,24,29)(H,25,26)
InChIKeyXNINTLXGNQHPKB-UHFFFAOYSA-N
XLogP2.47
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115578) is N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCC4CCCC4)c3n2)CC1.
What is the InChIKey of N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is XNINTLXGNQHPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-18(28)27-9-7-15(8-10-27)25-17-13-23-20-19(26-17)16(12-22-20)21(29)24-11-14-5-3-4-6-14/h2,12-15H,1,3-11H2,(H,22,23)(H,24,29)(H,25,26).
What are the key properties of N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).