N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide

C27H34N8O2 — CID 21054875

IUPACN-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESO=C(Nc1cc(Nc2ccc3c(ccn3C(=O)N3CCCC3)c2)ncn1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H34N8O2/c36-26(33-14-8-22(9-15-33)32-10-1-2-11-32)31-25-18-24(28-19-29-25)30-21-5-6-23-20(17-21)7-16-35(23)27(37)34-12-3-4-13-34/h5-7,16-19,22H,1-4,8-15H2,(H2,28,29,30,31,36)
InChIKeyHCTOXYDLERLSHA-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.33
Rot. Bonds4

About N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide

N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide (PubChem CID 21054875) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
PubChem CID21054875
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC NameN-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESO=C(Nc1cc(Nc2ccc3c(ccn3C(=O)N3CCCC3)c2)ncn1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H34N8O2/c36-26(33-14-8-22(9-15-33)32-10-1-2-11-32)31-25-18-24(28-19-29-25)30-21-5-6-23-20(17-21)7-16-35(23)27(37)34-12-3-4-13-34/h5-7,16-19,22H,1-4,8-15H2,(H2,28,29,30,31,36)
InChIKeyHCTOXYDLERLSHA-UHFFFAOYSA-N
XLogP4.33
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
The IUPAC name of N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide (CID 21054875) is N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide.
What is the SMILES notation for N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
The canonical SMILES for N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide is O=C(Nc1cc(Nc2ccc3c(ccn3C(=O)N3CCCC3)c2)ncn1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
The InChIKey is HCTOXYDLERLSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c36-26(33-14-8-22(9-15-33)32-10-1-2-11-32)31-25-18-24(28-19-29-25)30-21-5-6-23-20(17-21)7-16-35(23)27(37)34-12-3-4-13-34/h5-7,16-19,22H,1-4,8-15H2,(H2,28,29,30,31,36).
What are the key properties of N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?
N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-(pyrrolidine-1-carbonyl)indol-5-yl]amino]pyrimidin-4-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 21054875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).