N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C28H40ClFN8O2 — CID 118464480

IUPACN-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(N[C@@H]3CCCN(CCF)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C28H40ClFN8O2/c1-5-26(39)33-22-15-23(25(40-4)16-24(22)38-12-8-20(9-13-38)36(2)3)34-28-31-17-21(29)27(35-28)32-19-7-6-11-37(18-19)14-10-30/h5,15-17,19-20H,1,6-14,18H2,2-4H3,(H,33,39)(H2,31,32,34,35)/t19-/m1/s1
InChIKeyOUFKXOCOHKYIFM-LJQANCHMSA-N
MW575.13 g/mol
LogP4.38
Rot. Bonds11

About N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118464480) has the molecular formula C28H40ClFN8O2 and a molecular weight of 575.13 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID118464480
Molecular FormulaC28H40ClFN8O2
Molecular Weight575.13 g/mol
Exact Mass574.29
IUPAC NameN-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(N[C@@H]3CCCN(CCF)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIInChI=1S/C28H40ClFN8O2/c1-5-26(39)33-22-15-23(25(40-4)16-24(22)38-12-8-20(9-13-38)36(2)3)34-28-31-17-21(29)27(35-28)32-19-7-6-11-37(18-19)14-10-30/h5,15-17,19-20H,1,6-14,18H2,2-4H3,(H,33,39)(H2,31,32,34,35)/t19-/m1/s1
InChIKeyOUFKXOCOHKYIFM-LJQANCHMSA-N
XLogP4.38
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.13
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 118464480) is N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(N[C@@H]3CCCN(CCF)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.
What is the InChIKey of N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is OUFKXOCOHKYIFM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H40ClFN8O2/c1-5-26(39)33-22-15-23(25(40-4)16-24(22)38-12-8-20(9-13-38)36(2)3)34-28-31-17-21(29)27(35-28)32-19-7-6-11-37(18-19)14-10-30/h5,15-17,19-20H,1,6-14,18H2,2-4H3,(H,33,39)(H2,31,32,34,35)/t19-/m1/s1.
What are the key properties of N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 575.13 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-[[(3R)-1-(2-fluoroethyl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118464480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).