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

C30H35ClN8O3 — CID 166630490

IUPAC2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)NCCCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIInChI=1S/C30H35ClN8O3/c1-3-26(40)33-15-7-6-10-27(41)39-18-16-38(17-19-39)22-13-11-21(12-14-22)35-30-34-20-24(31)28(37-30)36-25-9-5-4-8-23(25)29(42)32-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,32,42)(H,33,40)(H2,34,35,36,37)
InChIKeyJQNUSLIVQYXQRA-UHFFFAOYSA-N
MW591.12 g/mol
LogP4.10
Rot. Bonds12

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

2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166630490) has the molecular formula C30H35ClN8O3 and a molecular weight of 591.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID166630490
Molecular FormulaC30H35ClN8O3
Molecular Weight591.12 g/mol
Exact Mass590.25
IUPAC Name2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)NCCCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIInChI=1S/C30H35ClN8O3/c1-3-26(40)33-15-7-6-10-27(41)39-18-16-38(17-19-39)22-13-11-21(12-14-22)35-30-34-20-24(31)28(37-30)36-25-9-5-4-8-23(25)29(42)32-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,32,42)(H,33,40)(H2,34,35,36,37)
InChIKeyJQNUSLIVQYXQRA-UHFFFAOYSA-N
XLogP4.10
TPSA131.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.12
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166630490) is 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)NCCCCC(=O)N1CCN(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]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is JQNUSLIVQYXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O3/c1-3-26(40)33-15-7-6-10-27(41)39-18-16-38(17-19-39)22-13-11-21(12-14-22)35-30-34-20-24(31)28(37-30)36-25-9-5-4-8-23(25)29(42)32-2/h3-5,8-9,11-14,20H,1,6-7,10,15-19H2,2H3,(H,32,42)(H,33,40)(H2,34,35,36,37).
What are the key properties of 2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 591.12 g/mol, XLogP of 4.10, 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]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166630490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).