hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride

C16H22ClN5O2 — CID 146343658

IUPAChydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride
SMILESO=C(c1c[nH]c2ncnc(N[C@@H]3CCCNC3)c12)C1CCOC1.[Cl-].[H+]
InChIInChI=1S/C16H21N5O2.ClH/c22-14(10-3-5-23-8-10)12-7-18-15-13(12)16(20-9-19-15)21-11-2-1-4-17-6-11;/h7,9-11,17H,1-6,8H2,(H2,18,19,20,21);1H/t10?,11-;/m1./s1
InChIKeyHITZUDQCVQQJCJ-PSDUUTOMSA-N
MW351.84 g/mol
LogP-1.54
Rot. Bonds4

About hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride

hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride (PubChem CID 146343658) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride.

Molecular Properties

Compound Namehydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride
PubChem CID146343658
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Namehydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride
SMILESO=C(c1c[nH]c2ncnc(N[C@@H]3CCCNC3)c12)C1CCOC1.[Cl-].[H+]
InChIInChI=1S/C16H21N5O2.ClH/c22-14(10-3-5-23-8-10)12-7-18-15-13(12)16(20-9-19-15)21-11-2-1-4-17-6-11;/h7,9-11,17H,1-6,8H2,(H2,18,19,20,21);1H/t10?,11-;/m1./s1
InChIKeyHITZUDQCVQQJCJ-PSDUUTOMSA-N
XLogP-1.54
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride?
The IUPAC name of hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride (CID 146343658) is hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride.
What is the SMILES notation for hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride?
The canonical SMILES for hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride is O=C(c1c[nH]c2ncnc(N[C@@H]3CCCNC3)c12)C1CCOC1.[Cl-].[H+].
What is the InChIKey of hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride?
The InChIKey is HITZUDQCVQQJCJ-PSDUUTOMSA-N. The full InChI is InChI=1S/C16H21N5O2.ClH/c22-14(10-3-5-23-8-10)12-7-18-15-13(12)16(20-9-19-15)21-11-2-1-4-17-6-11;/h7,9-11,17H,1-6,8H2,(H2,18,19,20,21);1H/t10?,11-;/m1./s1.
What are the key properties of hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride?
hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride has a molecular weight of 351.84 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;oxolan-3-yl-[4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;chloride is sourced from PubChem (CID 146343658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).