2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C23H27FN6O2 — CID 69093585

IUPAC2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cnc(Nc2cnn(CC(=O)N3CCCC3)c2)nc1-c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C23H27FN6O2/c1-15(2)32-20-7-6-17(10-19(20)24)22-16(3)11-25-23(28-22)27-18-12-26-30(13-18)14-21(31)29-8-4-5-9-29/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,25,27,28)
InChIKeyZYSCVDPILLOOIP-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.94
Rot. Bonds7

About 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 69093585) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID69093585
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cnc(Nc2cnn(CC(=O)N3CCCC3)c2)nc1-c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C23H27FN6O2/c1-15(2)32-20-7-6-17(10-19(20)24)22-16(3)11-25-23(28-22)27-18-12-26-30(13-18)14-21(31)29-8-4-5-9-29/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,25,27,28)
InChIKeyZYSCVDPILLOOIP-UHFFFAOYSA-N
XLogP3.94
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 69093585) is 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1cnc(Nc2cnn(CC(=O)N3CCCC3)c2)nc1-c1ccc(OC(C)C)c(F)c1.
What is the InChIKey of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZYSCVDPILLOOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-15(2)32-20-7-6-17(10-19(20)24)22-16(3)11-25-23(28-22)27-18-12-26-30(13-18)14-21(31)29-8-4-5-9-29/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,25,27,28).
What are the key properties of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 438.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 69093585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).