1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol

C19H20Cl2N6O — CID 162747744

IUPAC1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2cc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)C1
InChIInChI=1S/C19H20Cl2N6O/c1-19(28)4-5-26(10-19)16-7-14-11(6-13(16)20)8-22-18(24-14)25-15-9-23-27(17(15)21)12-2-3-12/h6-9,12,28H,2-5,10H2,1H3,(H,22,24,25)
InChIKeySAMISSXBMOMOBN-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.17
Rot. Bonds4

About 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol

1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol (PubChem CID 162747744) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol
PubChem CID162747744
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2cc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)C1
InChIInChI=1S/C19H20Cl2N6O/c1-19(28)4-5-26(10-19)16-7-14-11(6-13(16)20)8-22-18(24-14)25-15-9-23-27(17(15)21)12-2-3-12/h6-9,12,28H,2-5,10H2,1H3,(H,22,24,25)
InChIKeySAMISSXBMOMOBN-UHFFFAOYSA-N
XLogP4.17
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol (CID 162747744) is 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(c2cc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)C1.
What is the InChIKey of 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is SAMISSXBMOMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c1-19(28)4-5-26(10-19)16-7-14-11(6-13(16)20)8-22-18(24-14)25-15-9-23-27(17(15)21)12-2-3-12/h6-9,12,28H,2-5,10H2,1H3,(H,22,24,25).
What are the key properties of 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol?
1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 419.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 162747744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).