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

C20H26N6O3 — CID 118115653

IUPACN-[(1-hydroxycyclobutyl)methyl]-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)NCC4(O)CCC4)c3n2)CC1
InChIInChI=1S/C20H26N6O3/c1-2-16(27)26-8-4-13(5-9-26)24-15-11-22-18-17(25-15)14(10-21-18)19(28)23-12-20(29)6-3-7-20/h2,10-11,13,29H,1,3-9,12H2,(H,21,22)(H,23,28)(H,24,25)
InChIKeyDIWPBTVCMWPLLV-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.19
Rot. Bonds6

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

N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115653) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115653
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-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)NCC4(O)CCC4)c3n2)CC1
InChIInChI=1S/C20H26N6O3/c1-2-16(27)26-8-4-13(5-9-26)24-15-11-22-18-17(25-15)14(10-21-18)19(28)23-12-20(29)6-3-7-20/h2,10-11,13,29H,1,3-9,12H2,(H,21,22)(H,23,28)(H,24,25)
InChIKeyDIWPBTVCMWPLLV-UHFFFAOYSA-N
XLogP1.19
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115653) is N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-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)NCC4(O)CCC4)c3n2)CC1.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is DIWPBTVCMWPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-2-16(27)26-8-4-13(5-9-26)24-15-11-22-18-17(25-15)14(10-21-18)19(28)23-12-20(29)6-3-7-20/h2,10-11,13,29H,1,3-9,12H2,(H,21,22)(H,23,28)(H,24,25).
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).