4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H29N5 — CID 126656395

IUPAC4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNC1(c2cccc(-c3nc(NC4CCCCC4)nc4[nH]ccc34)c2)Cc2ccccc2C1
InChIInChI=1S/C27H29N5/c28-27(16-19-7-4-5-8-20(19)17-27)21-10-6-9-18(15-21)24-23-13-14-29-25(23)32-26(31-24)30-22-11-2-1-3-12-22/h4-10,13-15,22H,1-3,11-12,16-17,28H2,(H2,29,30,31,32)
InChIKeyQKDJXTIXBGLOKH-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.32
Rot. Bonds4

About 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 126656395) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID126656395
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNC1(c2cccc(-c3nc(NC4CCCCC4)nc4[nH]ccc34)c2)Cc2ccccc2C1
InChIInChI=1S/C27H29N5/c28-27(16-19-7-4-5-8-20(19)17-27)21-10-6-9-18(15-21)24-23-13-14-29-25(23)32-26(31-24)30-22-11-2-1-3-12-22/h4-10,13-15,22H,1-3,11-12,16-17,28H2,(H2,29,30,31,32)
InChIKeyQKDJXTIXBGLOKH-UHFFFAOYSA-N
XLogP5.32
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
Rolodine
CID 5359646
4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090
JAK3 inhibitor 34
CID 137321160
[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
CID 137349398
N-phenyl-9H-pyrimido[4,5-b]indol-4-amine
CID 5328391
7-Benzyl-6-phenyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538796
Pyrrolopyrimidine, 13a
CID 11996316
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
1'-Methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indoline-3,4'-piperidine]
CID 24971382
3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 126656395) is 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is NC1(c2cccc(-c3nc(NC4CCCCC4)nc4[nH]ccc34)c2)Cc2ccccc2C1.
What is the InChIKey of 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is QKDJXTIXBGLOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c28-27(16-19-7-4-5-8-20(19)17-27)21-10-6-9-18(15-21)24-23-13-14-29-25(23)32-26(31-24)30-22-11-2-1-3-12-22/h4-10,13-15,22H,1-3,11-12,16-17,28H2,(H2,29,30,31,32).
What are the key properties of 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 423.56 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-1,3-dihydroinden-2-yl)phenyl]-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 126656395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).