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

C22H30N6O3 — CID 118115700

IUPACN-[1-(1-hydroxycyclobutyl)propyl]-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)NC(CC)C4(O)CCC4)c3n2)CC1
InChIInChI=1S/C22H30N6O3/c1-3-16(22(31)8-5-9-22)26-21(30)15-12-23-20-19(15)27-17(13-24-20)25-14-6-10-28(11-7-14)18(29)4-2/h4,12-14,16,31H,2-3,5-11H2,1H3,(H,23,24)(H,25,27)(H,26,30)
InChIKeyKLSXZMQHBIXHRK-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.97
Rot. Bonds7

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

N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115700) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115700
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-[1-(1-hydroxycyclobutyl)propyl]-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)NC(CC)C4(O)CCC4)c3n2)CC1
InChIInChI=1S/C22H30N6O3/c1-3-16(22(31)8-5-9-22)26-21(30)15-12-23-20-19(15)27-17(13-24-20)25-14-6-10-28(11-7-14)18(29)4-2/h4,12-14,16,31H,2-3,5-11H2,1H3,(H,23,24)(H,25,27)(H,26,30)
InChIKeyKLSXZMQHBIXHRK-UHFFFAOYSA-N
XLogP1.97
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopropyl-N-[(2s)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 44192904
2-Cyclopropyl-N-[(2r)-1-Oxo-1-(Piperidin-1-Yl)propan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 53385838
2-Cyclopropyl-N-[(2r)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 54674990
N-[(1S)-1-cyclohexylethyl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 54673425
US9617258, Example 251
CID 118115517
US9617258, Example 256
CID 118115597
US9617258, Example 249
CID 118115611
US9617258, Example 233
CID 118115669
US9617258, Example 247
CID 118115787
US9617258, Example 243
CID 118115819
US9617258, Example 244
CID 118115824
US9617258, Example 252b
CID 118115863

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115700) is N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[1-(1-hydroxycyclobutyl)propyl]-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)NC(CC)C4(O)CCC4)c3n2)CC1.
What is the InChIKey of N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KLSXZMQHBIXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-3-16(22(31)8-5-9-22)26-21(30)15-12-23-20-19(15)27-17(13-24-20)25-14-6-10-28(11-7-14)18(29)4-2/h4,12-14,16,31H,2-3,5-11H2,1H3,(H,23,24)(H,25,27)(H,26,30).
What are the key properties of N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-hydroxycyclobutyl)propyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).