(2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C32H41ClN10O3 — CID 70693851

IUPAC(2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESO=C(C[C@H](Nc1nc(Cl)nc2[nH]ncc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H41ClN10O3/c33-31-37-28(24-19-34-39-29(24)38-31)35-26(30(45)42-16-8-22(9-17-42)40-12-4-1-5-13-40)18-27(44)41-14-10-23(11-15-41)43-20-21-6-2-3-7-25(21)36-32(43)46/h2-3,6-7,19,22-23,26H,1,4-5,8-18,20H2,(H,36,46)(H2,34,35,37,38,39)/t26-/m0/s1
InChIKeyHJEUHGRWMSSEQS-SANMLTNESA-N
MW649.20 g/mol
LogP3.69
Rot. Bonds7

About (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

(2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 70693851) has the molecular formula C32H41ClN10O3 and a molecular weight of 649.20 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID70693851
Molecular FormulaC32H41ClN10O3
Molecular Weight649.20 g/mol
Exact Mass648.31
IUPAC Name(2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESO=C(C[C@H](Nc1nc(Cl)nc2[nH]ncc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H41ClN10O3/c33-31-37-28(24-19-34-39-29(24)38-31)35-26(30(45)42-16-8-22(9-17-42)40-12-4-1-5-13-40)18-27(44)41-14-10-23(11-15-41)43-20-21-6-2-3-7-25(21)36-32(43)46/h2-3,6-7,19,22-23,26H,1,4-5,8-18,20H2,(H,36,46)(H2,34,35,37,38,39)/t26-/m0/s1
InChIKeyHJEUHGRWMSSEQS-SANMLTNESA-N
XLogP3.69
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.20
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 70693851) is (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is O=C(C[C@H](Nc1nc(Cl)nc2[nH]ncc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is HJEUHGRWMSSEQS-SANMLTNESA-N. The full InChI is InChI=1S/C32H41ClN10O3/c33-31-37-28(24-19-34-39-29(24)38-31)35-26(30(45)42-16-8-22(9-17-42)40-12-4-1-5-13-40)18-27(44)41-14-10-23(11-15-41)43-20-21-6-2-3-7-25(21)36-32(43)46/h2-3,6-7,19,22-23,26H,1,4-5,8-18,20H2,(H,36,46)(H2,34,35,37,38,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
(2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 649.20 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 70693851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).