formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol

C20H27N5O4 — CID 154918510

IUPACformic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol
SMILESO=CO.OC1CCN(c2cc(N[C@@H]3COC[C@H]3Cc3ccncc3)ncn2)CC1
InChIInChI=1S/C19H25N5O2.CH2O2/c25-16-3-7-24(8-4-16)19-10-18(21-13-22-19)23-17-12-26-11-15(17)9-14-1-5-20-6-2-14;2-1-3/h1-2,5-6,10,13,15-17,25H,3-4,7-9,11-12H2,(H,21,22,23);1H,(H,2,3)/t15-,17-;/m1./s1
InChIKeyJCNLNVGKYHHVIJ-SSPJITILSA-N
MW401.47 g/mol
LogP1.20
Rot. Bonds5

About formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol

formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 154918510) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Nameformic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol
PubChem CID154918510
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nameformic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol
SMILESO=CO.OC1CCN(c2cc(N[C@@H]3COC[C@H]3Cc3ccncc3)ncn2)CC1
InChIInChI=1S/C19H25N5O2.CH2O2/c25-16-3-7-24(8-4-16)19-10-18(21-13-22-19)23-17-12-26-11-15(17)9-14-1-5-20-6-2-14;2-1-3/h1-2,5-6,10,13,15-17,25H,3-4,7-9,11-12H2,(H,21,22,23);1H,(H,2,3)/t15-,17-;/m1./s1
InChIKeyJCNLNVGKYHHVIJ-SSPJITILSA-N
XLogP1.20
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol (CID 154918510) is formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol is O=CO.OC1CCN(c2cc(N[C@@H]3COC[C@H]3Cc3ccncc3)ncn2)CC1.
What is the InChIKey of formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is JCNLNVGKYHHVIJ-SSPJITILSA-N. The full InChI is InChI=1S/C19H25N5O2.CH2O2/c25-16-3-7-24(8-4-16)19-10-18(21-13-22-19)23-17-12-26-11-15(17)9-14-1-5-20-6-2-14;2-1-3/h1-2,5-6,10,13,15-17,25H,3-4,7-9,11-12H2,(H,21,22,23);1H,(H,2,3)/t15-,17-;/m1./s1.
What are the key properties of formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol?
formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 401.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[6-[[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 154918510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).