tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate

C31H41FN8O4 — CID 155203444

IUPACtert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate
SMILESCOCCN1CCC(CN(C(=O)OC(C)(C)C)c2ccc(Nc3ncc(F)c(-c4cc5c(n4C)CCNC5=O)n3)nc2)CC1
InChIInChI=1S/C31H41FN8O4/c1-31(2,3)44-30(42)40(19-20-9-12-39(13-10-20)14-15-43-5)21-6-7-26(34-17-21)36-29-35-18-23(32)27(37-29)25-16-22-24(38(25)4)8-11-33-28(22)41/h6-7,16-18,20H,8-15,19H2,1-5H3,(H,33,41)(H,34,35,36,37)
InChIKeyRQXFTMJMTCJUAR-UHFFFAOYSA-N
MW608.72 g/mol
LogP4.15
Rot. Bonds9

About tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate

tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate (PubChem CID 155203444) has the molecular formula C31H41FN8O4 and a molecular weight of 608.72 g/mol. Its IUPAC name is tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate
PubChem CID155203444
Molecular FormulaC31H41FN8O4
Molecular Weight608.72 g/mol
Exact Mass608.32
IUPAC Nametert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate
SMILESCOCCN1CCC(CN(C(=O)OC(C)(C)C)c2ccc(Nc3ncc(F)c(-c4cc5c(n4C)CCNC5=O)n3)nc2)CC1
InChIInChI=1S/C31H41FN8O4/c1-31(2,3)44-30(42)40(19-20-9-12-39(13-10-20)14-15-43-5)21-6-7-26(34-17-21)36-29-35-18-23(32)27(37-29)25-16-22-24(38(25)4)8-11-33-28(22)41/h6-7,16-18,20H,8-15,19H2,1-5H3,(H,33,41)(H,34,35,36,37)
InChIKeyRQXFTMJMTCJUAR-UHFFFAOYSA-N
XLogP4.15
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate (CID 155203444) is tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate is COCCN1CCC(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-[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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is RQXFTMJMTCJUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O4/c1-31(2,3)44-30(42)40(19-20-9-12-39(13-10-20)14-15-43-5)21-6-7-26(34-17-21)36-29-35-18-23(32)27(37-29)25-16-22-24(38(25)4)8-11-33-28(22)41/h6-7,16-18,20H,8-15,19H2,1-5H3,(H,33,41)(H,34,35,36,37).
What are the key properties of tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate?
tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 608.72 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 155203444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).