tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate

C30H39FN8O3 — CID 155203540

IUPACtert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate
SMILESCCN1CCC(CN(C(=O)OC(C)(C)C)c2ccc(Nc3ncc(F)c(-c4cc5c(n4C)CCNC5=O)n3)nc2)CC1
InChIInChI=1S/C30H39FN8O3/c1-6-38-13-10-19(11-14-38)18-39(29(41)42-30(2,3)4)20-7-8-25(33-16-20)35-28-34-17-22(31)26(36-28)24-15-21-23(37(24)5)9-12-32-27(21)40/h7-8,15-17,19H,6,9-14,18H2,1-5H3,(H,32,40)(H,33,34,35,36)
InChIKeyHVSGJWAOCSJBRQ-UHFFFAOYSA-N
MW578.69 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate

tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate (PubChem CID 155203540) has the molecular formula C30H39FN8O3 and a molecular weight of 578.69 g/mol. Its IUPAC name is tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate
PubChem CID155203540
Molecular FormulaC30H39FN8O3
Molecular Weight578.69 g/mol
Exact Mass578.31
IUPAC Nametert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate
SMILESCCN1CCC(CN(C(=O)OC(C)(C)C)c2ccc(Nc3ncc(F)c(-c4cc5c(n4C)CCNC5=O)n3)nc2)CC1
InChIInChI=1S/C30H39FN8O3/c1-6-38-13-10-19(11-14-38)18-39(29(41)42-30(2,3)4)20-7-8-25(33-16-20)35-28-34-17-22(31)26(36-28)24-15-21-23(37(24)5)9-12-32-27(21)40/h7-8,15-17,19H,6,9-14,18H2,1-5H3,(H,32,40)(H,33,34,35,36)
InChIKeyHVSGJWAOCSJBRQ-UHFFFAOYSA-N
XLogP4.52
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate (CID 155203540) is tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate is CCN1CCC(CN(C(=O)OC(C)(C)C)c2ccc(Nc3ncc(F)c(-c4cc5c(n4C)CCNC5=O)n3)nc2)CC1.
What is the InChIKey of tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate?
The InChIKey is HVSGJWAOCSJBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O3/c1-6-38-13-10-19(11-14-38)18-39(29(41)42-30(2,3)4)20-7-8-25(33-16-20)35-28-34-17-22(31)26(36-28)24-15-21-23(37(24)5)9-12-32-27(21)40/h7-8,15-17,19H,6,9-14,18H2,1-5H3,(H,32,40)(H,33,34,35,36).
What are the key properties of tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate?
tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate has a molecular weight of 578.69 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 155203540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).