1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one

C24H32N8O — CID 144937312

IUPAC1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N(C=C)c2nc(Nc3ccc(N4CCCCC4)cc3)nc(N)c2N)C1
InChIInChI=1S/C24H32N8O/c1-3-20(33)31-15-12-19(16-31)32(4-2)23-21(25)22(26)28-24(29-23)27-17-8-10-18(11-9-17)30-13-6-5-7-14-30/h3-4,8-11,19H,1-2,5-7,12-16,25H2,(H3,26,27,28,29)
InChIKeyAYZCPRCFHTUDKB-UHFFFAOYSA-N
MW448.58 g/mol
LogP3.11
Rot. Bonds7

About 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 144937312) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID144937312
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N(C=C)c2nc(Nc3ccc(N4CCCCC4)cc3)nc(N)c2N)C1
InChIInChI=1S/C24H32N8O/c1-3-20(33)31-15-12-19(16-31)32(4-2)23-21(25)22(26)28-24(29-23)27-17-8-10-18(11-9-17)30-13-6-5-7-14-30/h3-4,8-11,19H,1-2,5-7,12-16,25H2,(H3,26,27,28,29)
InChIKeyAYZCPRCFHTUDKB-UHFFFAOYSA-N
XLogP3.11
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.11
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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Related Compounds

8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 65
CID 5330251
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 66
CID 5330252
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 68
CID 5330254
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
Pyrido[2,3-d]pyrimidin-7-one 3
CID 5330332
Pyrido[2,3-d]pyrimidin-7-one 5
CID 5330333
Pyrido[2,3-d]pyrimidin-7-one 6
CID 5330334
Pyrido[2,3-d]pyrimidin-7-one 22
CID 5330349
Pyrido[2,3-d]pyrimidin-7-one 23
CID 5330350
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72187684
N-[4-(diethylamino)phenyl]-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]acetamide
CID 3240772

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 144937312) is 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C=C)c2nc(Nc3ccc(N4CCCCC4)cc3)nc(N)c2N)C1.
What is the InChIKey of 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AYZCPRCFHTUDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c1-3-20(33)31-15-12-19(16-31)32(4-2)23-21(25)22(26)28-24(29-23)27-17-8-10-18(11-9-17)30-13-6-5-7-14-30/h3-4,8-11,19H,1-2,5-7,12-16,25H2,(H3,26,27,28,29).
What are the key properties of 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 448.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 144937312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).