N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

C29H31N7O2 — CID 22353421

IUPACN-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)/C=C/c3c[nH]c4ccccc34)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H31N7O2/c1-21(37)30-13-14-31-26-19-27(34-29(33-26)22-7-3-2-4-8-22)35-15-17-36(18-16-35)28(38)12-11-23-20-32-25-10-6-5-9-24(23)25/h2-12,19-20,32H,13-18H2,1H3,(H,30,37)(H,31,33,34)/b12-11+
InChIKeySKWDVQPZXDBILA-VAWYXSNFSA-N
MW509.61 g/mol
LogP3.53
Rot. Bonds8

About N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22353421) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID22353421
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC NameN-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)/C=C/c3c[nH]c4ccccc34)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H31N7O2/c1-21(37)30-13-14-31-26-19-27(34-29(33-26)22-7-3-2-4-8-22)35-15-17-36(18-16-35)28(38)12-11-23-20-32-25-10-6-5-9-24(23)25/h2-12,19-20,32H,13-18H2,1H3,(H,30,37)(H,31,33,34)/b12-11+
InChIKeySKWDVQPZXDBILA-VAWYXSNFSA-N
XLogP3.53
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 22353421) is N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)/C=C/c3c[nH]c4ccccc34)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is SKWDVQPZXDBILA-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-21(37)30-13-14-31-26-19-27(34-29(33-26)22-7-3-2-4-8-22)35-15-17-36(18-16-35)28(38)12-11-23-20-32-25-10-6-5-9-24(23)25/h2-12,19-20,32H,13-18H2,1H3,(H,30,37)(H,31,33,34)/b12-11+.
What are the key properties of N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 509.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22353421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).