N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine

C27H32FN7 — CID 137497373

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(ccn5C(C)C)c4)n3)nc2)CC1
InChIInChI=1S/C27H32FN7/c1-4-33-11-13-34(14-12-33)18-20-5-8-25(29-16-20)31-27-30-17-23(28)26(32-27)22-6-7-24-21(15-22)9-10-35(24)19(2)3/h5-10,15-17,19H,4,11-14,18H2,1-3H3,(H,29,30,31,32)
InChIKeySPAJQHOPUMKBHW-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.09
Rot. Bonds7

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine (PubChem CID 137497373) has the molecular formula C27H32FN7 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine
PubChem CID137497373
Molecular FormulaC27H32FN7
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(ccn5C(C)C)c4)n3)nc2)CC1
InChIInChI=1S/C27H32FN7/c1-4-33-11-13-34(14-12-33)18-20-5-8-25(29-16-20)31-27-30-17-23(28)26(32-27)22-6-7-24-21(15-22)9-10-35(24)19(2)3/h5-10,15-17,19H,4,11-14,18H2,1-3H3,(H,29,30,31,32)
InChIKeySPAJQHOPUMKBHW-UHFFFAOYSA-N
XLogP5.09
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine (CID 137497373) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(ccn5C(C)C)c4)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine?
The InChIKey is SPAJQHOPUMKBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7/c1-4-33-11-13-34(14-12-33)18-20-5-8-25(29-16-20)31-27-30-17-23(28)26(32-27)22-6-7-24-21(15-22)9-10-35(24)19(2)3/h5-10,15-17,19H,4,11-14,18H2,1-3H3,(H,29,30,31,32).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine has a molecular weight of 473.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 137497373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).