4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C38H48FN7 — CID 137497366

IUPAC4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CN3CCN(C4CCCCC4)CC3)cn2)nc1-c1ccc2c(c1)c(C1CCC1)cn2C1CCCCC1
InChIInChI=1S/C38H48FN7/c39-34-24-41-38(42-36-17-14-27(23-40-36)25-44-18-20-45(21-19-44)30-10-3-1-4-11-30)43-37(34)29-15-16-35-32(22-29)33(28-8-7-9-28)26-46(35)31-12-5-2-6-13-31/h14-17,22-24,26,28,30-31H,1-13,18-21,25H2,(H,40,41,42,43)
InChIKeyBBPXSUYRPKRMFP-UHFFFAOYSA-N
MW621.85 g/mol
LogP8.60
Rot. Bonds8

About 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 137497366) has the molecular formula C38H48FN7 and a molecular weight of 621.85 g/mol. Its IUPAC name is 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID137497366
Molecular FormulaC38H48FN7
Molecular Weight621.85 g/mol
Exact Mass621.40
IUPAC Name4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CN3CCN(C4CCCCC4)CC3)cn2)nc1-c1ccc2c(c1)c(C1CCC1)cn2C1CCCCC1
InChIInChI=1S/C38H48FN7/c39-34-24-41-38(42-36-17-14-27(23-40-36)25-44-18-20-45(21-19-44)30-10-3-1-4-11-30)43-37(34)29-15-16-35-32(22-29)33(28-8-7-9-28)26-46(35)31-12-5-2-6-13-31/h14-17,22-24,26,28,30-31H,1-13,18-21,25H2,(H,40,41,42,43)
InChIKeyBBPXSUYRPKRMFP-UHFFFAOYSA-N
XLogP8.60
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.85
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 137497366) is 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is Fc1cnc(Nc2ccc(CN3CCN(C4CCCCC4)CC3)cn2)nc1-c1ccc2c(c1)c(C1CCC1)cn2C1CCCCC1.
What is the InChIKey of 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is BBPXSUYRPKRMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN7/c39-34-24-41-38(42-36-17-14-27(23-40-36)25-44-18-20-45(21-19-44)30-10-3-1-4-11-30)43-37(34)29-15-16-35-32(22-29)33(28-8-7-9-28)26-46(35)31-12-5-2-6-13-31/h14-17,22-24,26,28,30-31H,1-13,18-21,25H2,(H,40,41,42,43).
What are the key properties of 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 621.85 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 137497366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).