2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide

C24H30F4N6O2 — CID 156511687

IUPAC2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide
SMILESCC1(O)CN(CC(N)=O)CC[C@H]1CNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F
InChIInChI=1S/C24H30F4N6O2/c1-23(36)13-33(12-19(29)35)9-8-17(23)10-30-21-20(25)22(32-14-31-21)34(18-6-7-18)11-15-2-4-16(5-3-15)24(26,27)28/h2-5,14,17-18,36H,6-13H2,1H3,(H2,29,35)(H,30,31,32)/t17-,23?/m0/s1
InChIKeyDPTMYRKEOWBSLJ-NVHKAFQKSA-N
MW510.54 g/mol
LogP2.77
Rot. Bonds9

About 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide

2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide (PubChem CID 156511687) has the molecular formula C24H30F4N6O2 and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide
PubChem CID156511687
Molecular FormulaC24H30F4N6O2
Molecular Weight510.54 g/mol
Exact Mass510.24
IUPAC Name2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide
SMILESCC1(O)CN(CC(N)=O)CC[C@H]1CNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F
InChIInChI=1S/C24H30F4N6O2/c1-23(36)13-33(12-19(29)35)9-8-17(23)10-30-21-20(25)22(32-14-31-21)34(18-6-7-18)11-15-2-4-16(5-3-15)24(26,27)28/h2-5,14,17-18,36H,6-13H2,1H3,(H2,29,35)(H,30,31,32)/t17-,23?/m0/s1
InChIKeyDPTMYRKEOWBSLJ-NVHKAFQKSA-N
XLogP2.77
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
The IUPAC name of 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide (CID 156511687) is 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide is CC1(O)CN(CC(N)=O)CC[C@H]1CNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.
What is the InChIKey of 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
The InChIKey is DPTMYRKEOWBSLJ-NVHKAFQKSA-N. The full InChI is InChI=1S/C24H30F4N6O2/c1-23(36)13-33(12-19(29)35)9-8-17(23)10-30-21-20(25)22(32-14-31-21)34(18-6-7-18)11-15-2-4-16(5-3-15)24(26,27)28/h2-5,14,17-18,36H,6-13H2,1H3,(H2,29,35)(H,30,31,32)/t17-,23?/m0/s1.
What are the key properties of 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide has a molecular weight of 510.54 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 156511687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).