2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine

C25H24F2N10O — CID 176556480

IUPAC2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine
SMILESCOC[C@H]1CN(c2ncc(C#Cc3cnc(-c4cnn(CCF)c4)nc3)cn2)CCN1c1ncc(F)cn1
InChIInChI=1S/C25H24F2N10O/c1-38-17-22-16-35(6-7-37(22)25-32-13-21(27)14-33-25)24-30-10-19(11-31-24)3-2-18-8-28-23(29-9-18)20-12-34-36(15-20)5-4-26/h8-15,22H,4-7,16-17H2,1H3/t22-/m1/s1
InChIKeyKYOFMWJDGSBVSN-JOCHJYFZSA-N
MW518.53 g/mol
LogP1.77
Rot. Bonds7

About 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine

2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine (PubChem CID 176556480) has the molecular formula C25H24F2N10O and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine
PubChem CID176556480
Molecular FormulaC25H24F2N10O
Molecular Weight518.53 g/mol
Exact Mass518.21
IUPAC Name2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine
SMILESCOC[C@H]1CN(c2ncc(C#Cc3cnc(-c4cnn(CCF)c4)nc3)cn2)CCN1c1ncc(F)cn1
InChIInChI=1S/C25H24F2N10O/c1-38-17-22-16-35(6-7-37(22)25-32-13-21(27)14-33-25)24-30-10-19(11-31-24)3-2-18-8-28-23(29-9-18)20-12-34-36(15-20)5-4-26/h8-15,22H,4-7,16-17H2,1H3/t22-/m1/s1
InChIKeyKYOFMWJDGSBVSN-JOCHJYFZSA-N
XLogP1.77
TPSA110.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine?
The IUPAC name of 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine (CID 176556480) is 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine.
What is the SMILES notation for 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine?
The canonical SMILES for 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine is COC[C@H]1CN(c2ncc(C#Cc3cnc(-c4cnn(CCF)c4)nc3)cn2)CCN1c1ncc(F)cn1.
What is the InChIKey of 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine?
The InChIKey is KYOFMWJDGSBVSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24F2N10O/c1-38-17-22-16-35(6-7-37(22)25-32-13-21(27)14-33-25)24-30-10-19(11-31-24)3-2-18-8-28-23(29-9-18)20-12-34-36(15-20)5-4-26/h8-15,22H,4-7,16-17H2,1H3/t22-/m1/s1.
What are the key properties of 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine?
2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine has a molecular weight of 518.53 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine is sourced from PubChem (CID 176556480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).