[1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol

C29H31FN10O — CID 167019549

IUPAC[1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol
SMILESCC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn(C6(CO)CC6)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-28(31,20-2-4-22(30)5-3-20)21-14-32-27(33-15-21)39-10-8-38(9-11-39)26-23-12-24(37-25(23)34-18-35-26)19-13-36-40(16-19)29(17-41)6-7-29/h2-5,12-16,18,41H,6-11,17,31H2,1H3,(H,34,35,37)
InChIKeyDCVYOCMMHMJLPA-UHFFFAOYSA-N
MW554.63 g/mol
LogP2.78
Rot. Bonds7

About [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol

[1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol (PubChem CID 167019549) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol
PubChem CID167019549
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name[1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol
SMILESCC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn(C6(CO)CC6)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-28(31,20-2-4-22(30)5-3-20)21-14-32-27(33-15-21)39-10-8-38(9-11-39)26-23-12-24(37-25(23)34-18-35-26)19-13-36-40(16-19)29(17-41)6-7-29/h2-5,12-16,18,41H,6-11,17,31H2,1H3,(H,34,35,37)
InChIKeyDCVYOCMMHMJLPA-UHFFFAOYSA-N
XLogP2.78
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol?
The IUPAC name of [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol (CID 167019549) is [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol.
What is the SMILES notation for [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol?
The canonical SMILES for [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol is CC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn(C6(CO)CC6)c5)cc34)CC2)nc1.
What is the InChIKey of [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol?
The InChIKey is DCVYOCMMHMJLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-28(31,20-2-4-22(30)5-3-20)21-14-32-27(33-15-21)39-10-8-38(9-11-39)26-23-12-24(37-25(23)34-18-35-26)19-13-36-40(16-19)29(17-41)6-7-29/h2-5,12-16,18,41H,6-11,17,31H2,1H3,(H,34,35,37).
What are the key properties of [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol?
[1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol has a molecular weight of 554.63 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclopropyl]methanol is sourced from PubChem (CID 167019549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).