N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H29N7OS — CID 155415499

IUPACN-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1
InChIInChI=1S/C28H29N7OS/c1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35/h3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33)
InChIKeyKEWIRIKBVUGJRB-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.57
Rot. Bonds8

About N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155415499) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID155415499
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC NameN-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1
InChIInChI=1S/C28H29N7OS/c1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35/h3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33)
InChIKeyKEWIRIKBVUGJRB-UHFFFAOYSA-N
XLogP5.57
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155415499) is N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1.
What is the InChIKey of N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is KEWIRIKBVUGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35/h3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33).
What are the key properties of N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 511.66 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155415499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).