(3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine

C28H28FN7 — CID 118225045

IUPAC(3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(C2N=C(c3ccnc4[nH]c(-c5ccccc5F)cc34)Nc3cncc(C4CC4)c32)C1
InChIInChI=1S/C28H28FN7/c29-22-6-2-1-5-19(22)23-12-20-18(9-10-32-26(20)33-23)27-34-24-14-31-13-21(16-7-8-16)25(24)28(35-27)36-11-3-4-17(30)15-36/h1-2,5-6,9-10,12-14,16-17,28H,3-4,7-8,11,15,30H2,(H,32,33)(H,34,35)/t17-,28?/m0/s1
InChIKeyZKEPZSMYQVGKFE-FQSKIORSSA-N
MW481.58 g/mol
LogP4.94
Rot. Bonds4

About (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine

(3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine (PubChem CID 118225045) has the molecular formula C28H28FN7 and a molecular weight of 481.58 g/mol. Its IUPAC name is (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
PubChem CID118225045
Molecular FormulaC28H28FN7
Molecular Weight481.58 g/mol
Exact Mass481.24
IUPAC Name(3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(C2N=C(c3ccnc4[nH]c(-c5ccccc5F)cc34)Nc3cncc(C4CC4)c32)C1
InChIInChI=1S/C28H28FN7/c29-22-6-2-1-5-19(22)23-12-20-18(9-10-32-26(20)33-23)27-34-24-14-31-13-21(16-7-8-16)25(24)28(35-27)36-11-3-4-17(30)15-36/h1-2,5-6,9-10,12-14,16-17,28H,3-4,7-8,11,15,30H2,(H,32,33)(H,34,35)/t17-,28?/m0/s1
InChIKeyZKEPZSMYQVGKFE-FQSKIORSSA-N
XLogP4.94
TPSA95.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R)-5-cyclopropyl-2-[2-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118224970
(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118234600
1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118224929
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167161351
4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118410201
4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118405249
4-[5-(2-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-amine
CID 54928276
3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-pyrazin-2-yl-1H-pyrazolo[3,4-c]pyridine
CID 137111299
2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137116632
1-[5-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine
CID 71253819
1-[6-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]pyrrolidin-3-amine
CID 71253272
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90098638

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine (CID 118225045) is (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine is N[C@H]1CCCN(C2N=C(c3ccnc4[nH]c(-c5ccccc5F)cc34)Nc3cncc(C4CC4)c32)C1.
What is the InChIKey of (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
The InChIKey is ZKEPZSMYQVGKFE-FQSKIORSSA-N. The full InChI is InChI=1S/C28H28FN7/c29-22-6-2-1-5-19(22)23-12-20-18(9-10-32-26(20)33-23)27-34-24-14-31-13-21(16-7-8-16)25(24)28(35-27)36-11-3-4-17(30)15-36/h1-2,5-6,9-10,12-14,16-17,28H,3-4,7-8,11,15,30H2,(H,32,33)(H,34,35)/t17-,28?/m0/s1.
What are the key properties of (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine?
(3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine has a molecular weight of 481.58 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-cyclopropyl-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine is sourced from PubChem (CID 118225045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).