N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C28H34N8O3 — CID 118352210

IUPACN-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1
InChIInChI=1S/C28H34N8O3/c1-5-26(37)30-19-7-6-8-20(17-19)31-28(38)34-25-11-14-29-27(33-25)32-23-10-9-22(18-24(23)39-4)36-15-12-21(13-16-36)35(2)3/h5-11,14,17-18,21H,1,12-13,15-16H2,2-4H3,(H,30,37)(H3,29,31,32,33,34,38)
InChIKeyJCCQBCUPVBAGMJ-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.53
Rot. Bonds9

About N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 118352210) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID118352210
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC NameN-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1
InChIInChI=1S/C28H34N8O3/c1-5-26(37)30-19-7-6-8-20(17-19)31-28(38)34-25-11-14-29-27(33-25)32-23-10-9-22(18-24(23)39-4)36-15-12-21(13-16-36)35(2)3/h5-11,14,17-18,21H,1,12-13,15-16H2,2-4H3,(H,30,37)(H3,29,31,32,33,34,38)
InChIKeyJCCQBCUPVBAGMJ-UHFFFAOYSA-N
XLogP4.53
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 118352210) is N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is JCCQBCUPVBAGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-5-26(37)30-19-7-6-8-20(17-19)31-28(38)34-25-11-14-29-27(33-25)32-23-10-9-22(18-24(23)39-4)36-15-12-21(13-16-36)35(2)3/h5-11,14,17-18,21H,1,12-13,15-16H2,2-4H3,(H,30,37)(H3,29,31,32,33,34,38).
What are the key properties of N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 530.63 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 118352210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).