oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride

C16H22ClN5O2 — CID 146343665

IUPACoxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1c[nH]c2ncnc(NC3CCCNC3)c12)C1CCOC1
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
InChIKeyHITZUDQCVQQJCJ-UHFFFAOYSA-N
MW351.84 g/mol
LogP1.76
Rot. Bonds4

About oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride

oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride (PubChem CID 146343665) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Nameoxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride
PubChem CID146343665
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Nameoxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1c[nH]c2ncnc(NC3CCCNC3)c12)C1CCOC1
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
InChIKeyHITZUDQCVQQJCJ-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride?
The IUPAC name of oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride (CID 146343665) is oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride.
What is the SMILES notation for oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride?
The canonical SMILES for oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride is Cl.O=C(c1c[nH]c2ncnc(NC3CCCNC3)c12)C1CCOC1.
What is the InChIKey of oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride?
The InChIKey is HITZUDQCVQQJCJ-UHFFFAOYSA-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.
What are the key properties of oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride?
oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride has a molecular weight of 351.84 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;hydrochloride is sourced from PubChem (CID 146343665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).