2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H37FN6O3 — CID 164713036

IUPAC2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(CC1CCC2(CC1)COC2)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C23H37FN6O3/c1-2-30(10-16-3-6-23(7-4-16)13-33-14-23)22-20(24)21(27-15-28-22)26-9-17-5-8-29(11-18(17)31)12-19(25)32/h15-18,31H,2-14H2,1H3,(H2,25,32)(H,26,27,28)/t17-,18+/m0/s1
InChIKeyDQUKFCITXZXERP-ZWKOTPCHSA-N
MW464.59 g/mol
LogP1.23
Rot. Bonds9

About 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 164713036) has the molecular formula C23H37FN6O3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID164713036
Molecular FormulaC23H37FN6O3
Molecular Weight464.59 g/mol
Exact Mass464.29
IUPAC Name2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(CC1CCC2(CC1)COC2)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C23H37FN6O3/c1-2-30(10-16-3-6-23(7-4-16)13-33-14-23)22-20(24)21(27-15-28-22)26-9-17-5-8-29(11-18(17)31)12-19(25)32/h15-18,31H,2-14H2,1H3,(H2,25,32)(H,26,27,28)/t17-,18+/m0/s1
InChIKeyDQUKFCITXZXERP-ZWKOTPCHSA-N
XLogP1.23
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 164713036) is 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(CC1CCC2(CC1)COC2)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is DQUKFCITXZXERP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H37FN6O3/c1-2-30(10-16-3-6-23(7-4-16)13-33-14-23)22-20(24)21(27-15-28-22)26-9-17-5-8-29(11-18(17)31)12-19(25)32/h15-18,31H,2-14H2,1H3,(H2,25,32)(H,26,27,28)/t17-,18+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[ethyl(2-oxaspiro[3.5]nonan-7-ylmethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 164713036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).