[(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone

C19H24ClN7O — CID 155455032

IUPAC[(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESC[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1nc(Nc3cn[nH]c3)ncc1Cl)C2
InChIInChI=1S/C19H24ClN7O/c1-18-8-26(9-19(18,2)11-27(10-18)16(28)12-3-4-12)15-14(20)7-21-17(25-15)24-13-5-22-23-6-13/h5-7,12H,3-4,8-11H2,1-2H3,(H,22,23)(H,21,24,25)/t18-,19+
InChIKeyQBFPQMSAXVQVLW-KDURUIRLSA-N
MW401.90 g/mol
LogP2.68
Rot. Bonds4

About [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone

[(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (PubChem CID 155455032) has the molecular formula C19H24ClN7O and a molecular weight of 401.90 g/mol. Its IUPAC name is [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
PubChem CID155455032
Molecular FormulaC19H24ClN7O
Molecular Weight401.90 g/mol
Exact Mass401.17
IUPAC Name[(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESC[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1nc(Nc3cn[nH]c3)ncc1Cl)C2
InChIInChI=1S/C19H24ClN7O/c1-18-8-26(9-19(18,2)11-27(10-18)16(28)12-3-4-12)15-14(20)7-21-17(25-15)24-13-5-22-23-6-13/h5-7,12H,3-4,8-11H2,1-2H3,(H,22,23)(H,21,24,25)/t18-,19+
InChIKeyQBFPQMSAXVQVLW-KDURUIRLSA-N
XLogP2.68
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The IUPAC name of [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (CID 155455032) is [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1nc(Nc3cn[nH]c3)ncc1Cl)C2.
What is the InChIKey of [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The InChIKey is QBFPQMSAXVQVLW-KDURUIRLSA-N. The full InChI is InChI=1S/C19H24ClN7O/c1-18-8-26(9-19(18,2)11-27(10-18)16(28)12-3-4-12)15-14(20)7-21-17(25-15)24-13-5-22-23-6-13/h5-7,12H,3-4,8-11H2,1-2H3,(H,22,23)(H,21,24,25)/t18-,19+.
What are the key properties of [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
[(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone has a molecular weight of 401.90 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is sourced from PubChem (CID 155455032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).