2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C31H35ClN8O4 — CID 166629459

IUPAC2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)NCCCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIInChI=1S/C31H35ClN8O4/c1-3-26(41)34-15-7-6-10-27(42)39-16-18-40(19-17-39)30(44)21-11-13-22(14-12-21)36-31-35-20-24(32)28(38-31)37-25-9-5-4-8-23(25)29(43)33-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,33,43)(H,34,41)(H2,35,36,37,38)
InChIKeySIMLALVPUCTQJD-UHFFFAOYSA-N
MW619.13 g/mol
LogP3.73
Rot. Bonds12

About 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166629459) has the molecular formula C31H35ClN8O4 and a molecular weight of 619.13 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID166629459
Molecular FormulaC31H35ClN8O4
Molecular Weight619.13 g/mol
Exact Mass618.25
IUPAC Name2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)NCCCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIInChI=1S/C31H35ClN8O4/c1-3-26(41)34-15-7-6-10-27(42)39-16-18-40(19-17-39)30(44)21-11-13-22(14-12-21)36-31-35-20-24(32)28(38-31)37-25-9-5-4-8-23(25)29(43)33-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,33,43)(H,34,41)(H2,35,36,37,38)
InChIKeySIMLALVPUCTQJD-UHFFFAOYSA-N
XLogP3.73
TPSA148.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.13
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166629459) is 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)NCCCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is SIMLALVPUCTQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN8O4/c1-3-26(41)34-15-7-6-10-27(42)39-16-18-40(19-17-39)30(44)21-11-13-22(14-12-21)36-31-35-20-24(32)28(38-31)37-25-9-5-4-8-23(25)29(43)33-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,33,43)(H,34,41)(H2,35,36,37,38).
What are the key properties of 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 619.13 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166629459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).