N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C26H30N8O3 — CID 118352152

IUPACN-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIInChI=1S/C26H30N8O3/c1-4-24(35)28-18-6-5-7-19(16-18)29-26(36)32-23-10-11-27-25(31-23)30-21-9-8-20(17-22(21)37-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H3,27,29,30,31,32,36)
InChIKeyBMZQKFIGQSREGD-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.75
Rot. Bonds8

About N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 118352152) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID118352152
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC NameN-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIInChI=1S/C26H30N8O3/c1-4-24(35)28-18-6-5-7-19(16-18)29-26(36)32-23-10-11-27-25(31-23)30-21-9-8-20(17-22(21)37-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H3,27,29,30,31,32,36)
InChIKeyBMZQKFIGQSREGD-UHFFFAOYSA-N
XLogP3.75
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 68165256
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CID 57335384
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CID 10344820
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CID 57390074
CID 57390074
CID 72200024
CID 72200024
CID 44607530
CID 44607530
CID 44607360
CID 44607360
CID 44968267
CID 44968267
CID 53322923
CID 53322923
CID 92042864
CID 92042864
CID 72201501
CID 72201501
CID 44252884
CID 44252884

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 118352152) is N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is BMZQKFIGQSREGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-4-24(35)28-18-6-5-7-19(16-18)29-26(36)32-23-10-11-27-25(31-23)30-21-9-8-20(17-22(21)37-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H3,27,29,30,31,32,36).
What are the key properties of N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 502.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 118352152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).