N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C28H34FN7O — CID 69276859

IUPACN-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN1CC=C(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)NC(C)(C)C)CC5)cc34)ccc2F)CC1
InChIInChI=1S/C28H34FN7O/c1-28(2,3)34-27(37)36-13-9-19(10-14-36)24-16-22-25(30-17-31-26(22)33-24)32-20-5-6-23(29)21(15-20)18-7-11-35(4)12-8-18/h5-7,9,15-17H,8,10-14H2,1-4H3,(H,34,37)(H2,30,31,32,33)
InChIKeyIBXMXFNDIXDFNF-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.16
Rot. Bonds4

About N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 69276859) has the molecular formula C28H34FN7O and a molecular weight of 503.63 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID69276859
Molecular FormulaC28H34FN7O
Molecular Weight503.63 g/mol
Exact Mass503.28
IUPAC NameN-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN1CC=C(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)NC(C)(C)C)CC5)cc34)ccc2F)CC1
InChIInChI=1S/C28H34FN7O/c1-28(2,3)34-27(37)36-13-9-19(10-14-36)24-16-22-25(30-17-31-26(22)33-24)32-20-5-6-23(29)21(15-20)18-7-11-35(4)12-8-18/h5-7,9,15-17H,8,10-14H2,1-4H3,(H,34,37)(H2,30,31,32,33)
InChIKeyIBXMXFNDIXDFNF-UHFFFAOYSA-N
XLogP5.16
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 69276859) is N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is CN1CC=C(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)NC(C)(C)C)CC5)cc34)ccc2F)CC1.
What is the InChIKey of N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is IBXMXFNDIXDFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O/c1-28(2,3)34-27(37)36-13-9-19(10-14-36)24-16-22-25(30-17-31-26(22)33-24)32-20-5-6-23(29)21(15-20)18-7-11-35(4)12-8-18/h5-7,9,15-17H,8,10-14H2,1-4H3,(H,34,37)(H2,30,31,32,33).
What are the key properties of N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 69276859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).