1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone

C29H34FN7O — CID 137497356

IUPAC1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)cc(C(C)=O)n5C(C)C)n3)nc2)CC1
InChIInChI=1S/C29H34FN7O/c1-5-35-10-12-36(13-11-35)18-21-6-9-27(31-16-21)33-29-32-17-24(30)28(34-29)22-7-8-25-23(14-22)15-26(20(4)38)37(25)19(2)3/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,31,32,33,34)
InChIKeyIAYBYTVEGSHHQS-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.30
Rot. Bonds8

About 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone

1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone (PubChem CID 137497356) has the molecular formula C29H34FN7O and a molecular weight of 515.64 g/mol. Its IUPAC name is 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
PubChem CID137497356
Molecular FormulaC29H34FN7O
Molecular Weight515.64 g/mol
Exact Mass515.28
IUPAC Name1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)cc(C(C)=O)n5C(C)C)n3)nc2)CC1
InChIInChI=1S/C29H34FN7O/c1-5-35-10-12-36(13-11-35)18-21-6-9-27(31-16-21)33-29-32-17-24(30)28(34-29)22-7-8-25-23(14-22)15-26(20(4)38)37(25)19(2)3/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,31,32,33,34)
InChIKeyIAYBYTVEGSHHQS-UHFFFAOYSA-N
XLogP5.30
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone (CID 137497356) is 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)cc(C(C)=O)n5C(C)C)n3)nc2)CC1.
What is the InChIKey of 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
The InChIKey is IAYBYTVEGSHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O/c1-5-35-10-12-36(13-11-35)18-21-6-9-27(31-16-21)33-29-32-17-24(30)28(34-29)22-7-8-25-23(14-22)15-26(20(4)38)37(25)19(2)3/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,31,32,33,34).
What are the key properties of 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone has a molecular weight of 515.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone is sourced from PubChem (CID 137497356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).