(E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide

C29H40N8O2 — CID 163885365

IUPAC(E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide
SMILESCCCNc1nc(NC2C=CC(C#N)=CC2)ncc1C#CCCCNC(=O)CN(CC)C(=O)/C=C/CN(C)C
InChIInChI=1S/C29H40N8O2/c1-5-17-32-28-24(21-33-29(35-28)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-31-26(38)22-37(6-2)27(39)12-10-19-36(3)4/h10,12-15,21,25H,5-7,9,16-19,22H2,1-4H3,(H,31,38)(H2,32,33,34,35)/b12-10+
InChIKeyPWWINCNGRJWDRF-ZRDIBKRKSA-N
MW532.69 g/mol
LogP2.70
Rot. Bonds14

About (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide

(E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide (PubChem CID 163885365) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide
PubChem CID163885365
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name(E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide
SMILESCCCNc1nc(NC2C=CC(C#N)=CC2)ncc1C#CCCCNC(=O)CN(CC)C(=O)/C=C/CN(C)C
InChIInChI=1S/C29H40N8O2/c1-5-17-32-28-24(21-33-29(35-28)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-31-26(38)22-37(6-2)27(39)12-10-19-36(3)4/h10,12-15,21,25H,5-7,9,16-19,22H2,1-4H3,(H,31,38)(H2,32,33,34,35)/b12-10+
InChIKeyPWWINCNGRJWDRF-ZRDIBKRKSA-N
XLogP2.70
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide?
The IUPAC name of (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide (CID 163885365) is (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide?
The canonical SMILES for (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide is CCCNc1nc(NC2C=CC(C#N)=CC2)ncc1C#CCCCNC(=O)CN(CC)C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide?
The InChIKey is PWWINCNGRJWDRF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-5-17-32-28-24(21-33-29(35-28)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-31-26(38)22-37(6-2)27(39)12-10-19-36(3)4/h10,12-15,21,25H,5-7,9,16-19,22H2,1-4H3,(H,31,38)(H2,32,33,34,35)/b12-10+.
What are the key properties of (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide?
(E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide has a molecular weight of 532.69 g/mol, XLogP of 2.70, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[5-[2-[(4-cyanocyclohexa-2,4-dien-1-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-ethylbut-2-enamide is sourced from PubChem (CID 163885365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).