2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

C22H28F2N6O3 — CID 156511696

IUPAC2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@](O)(CNc2ncnc(N(Cc3ccccc3F)C3CC3)c2F)[C@@H](O)C1
InChIInChI=1S/C22H28F2N6O3/c23-16-4-2-1-3-14(16)9-30(15-5-6-15)21-19(24)20(27-13-28-21)26-12-22(33)7-8-29(10-17(22)31)11-18(25)32/h1-4,13,15,17,31,33H,5-12H2,(H2,25,32)(H,26,27,28)/t17-,22-/m0/s1
InChIKeyGSBNXXWJASYILX-JTSKRJEESA-N
MW462.50 g/mol
LogP0.62
Rot. Bonds9

About 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 156511696) has the molecular formula C22H28F2N6O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
PubChem CID156511696
Molecular FormulaC22H28F2N6O3
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@](O)(CNc2ncnc(N(Cc3ccccc3F)C3CC3)c2F)[C@@H](O)C1
InChIInChI=1S/C22H28F2N6O3/c23-16-4-2-1-3-14(16)9-30(15-5-6-15)21-19(24)20(27-13-28-21)26-12-22(33)7-8-29(10-17(22)31)11-18(25)32/h1-4,13,15,17,31,33H,5-12H2,(H2,25,32)(H,26,27,28)/t17-,22-/m0/s1
InChIKeyGSBNXXWJASYILX-JTSKRJEESA-N
XLogP0.62
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 156511696) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@](O)(CNc2ncnc(N(Cc3ccccc3F)C3CC3)c2F)[C@@H](O)C1.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
The InChIKey is GSBNXXWJASYILX-JTSKRJEESA-N. The full InChI is InChI=1S/C22H28F2N6O3/c23-16-4-2-1-3-14(16)9-30(15-5-6-15)21-19(24)20(27-13-28-21)26-12-22(33)7-8-29(10-17(22)31)11-18(25)32/h1-4,13,15,17,31,33H,5-12H2,(H2,25,32)(H,26,27,28)/t17-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 462.50 g/mol, XLogP of 0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).