(2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide

C26H35FN8O2 — CID 123597587

IUPAC(2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide
SMILESCCN1CCCC(Nc2cc(F)ccc2NC(=O)[C@H](C)Nc2ncnc3c2ncn3[C@@H]2CCCCO2)C1
InChIInChI=1S/C26H35FN8O2/c1-3-34-11-6-7-19(14-34)32-21-13-18(27)9-10-20(21)33-26(36)17(2)31-24-23-25(29-15-28-24)35(16-30-23)22-8-4-5-12-37-22/h9-10,13,15-17,19,22,32H,3-8,11-12,14H2,1-2H3,(H,33,36)(H,28,29,31)/t17-,19?,22-/m0/s1
InChIKeyMSXDIVJSNGEMEI-RLPNNEDTSA-N
MW510.62 g/mol
LogP4.00
Rot. Bonds8

About (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide

(2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide (PubChem CID 123597587) has the molecular formula C26H35FN8O2 and a molecular weight of 510.62 g/mol. Its IUPAC name is (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide
PubChem CID123597587
Molecular FormulaC26H35FN8O2
Molecular Weight510.62 g/mol
Exact Mass510.29
IUPAC Name(2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide
SMILESCCN1CCCC(Nc2cc(F)ccc2NC(=O)[C@H](C)Nc2ncnc3c2ncn3[C@@H]2CCCCO2)C1
InChIInChI=1S/C26H35FN8O2/c1-3-34-11-6-7-19(14-34)32-21-13-18(27)9-10-20(21)33-26(36)17(2)31-24-23-25(29-15-28-24)35(16-30-23)22-8-4-5-12-37-22/h9-10,13,15-17,19,22,32H,3-8,11-12,14H2,1-2H3,(H,33,36)(H,28,29,31)/t17-,19?,22-/m0/s1
InChIKeyMSXDIVJSNGEMEI-RLPNNEDTSA-N
XLogP4.00
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide?
The IUPAC name of (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide (CID 123597587) is (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide?
The canonical SMILES for (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide is CCN1CCCC(Nc2cc(F)ccc2NC(=O)[C@H](C)Nc2ncnc3c2ncn3[C@@H]2CCCCO2)C1.
What is the InChIKey of (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide?
The InChIKey is MSXDIVJSNGEMEI-RLPNNEDTSA-N. The full InChI is InChI=1S/C26H35FN8O2/c1-3-34-11-6-7-19(14-34)32-21-13-18(27)9-10-20(21)33-26(36)17(2)31-24-23-25(29-15-28-24)35(16-30-23)22-8-4-5-12-37-22/h9-10,13,15-17,19,22,32H,3-8,11-12,14H2,1-2H3,(H,33,36)(H,28,29,31)/t17-,19?,22-/m0/s1.
What are the key properties of (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide?
(2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide has a molecular weight of 510.62 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide is sourced from PubChem (CID 123597587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).