1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one

C30H27Cl2N7O3 — CID 123736253

IUPAC1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
SMILES[C-]#[N+]C(=CC1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H27Cl2N7O3/c1-34-23(12-17-5-6-17)30(40)38-11-3-4-19(15-38)39-29-26(28(33)35-16-36-29)27(37-39)18-7-10-24(25(13-18)41-2)42-20-8-9-21(31)22(32)14-20/h7-10,12-14,16-17,19H,3-6,11,15H2,2H3,(H2,33,35,36)
InChIKeyZQLRVYLQKASLEK-UHFFFAOYSA-N
MW604.50 g/mol
LogP6.56
Rot. Bonds7

About 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one

1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (PubChem CID 123736253) has the molecular formula C30H27Cl2N7O3 and a molecular weight of 604.50 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
PubChem CID123736253
Molecular FormulaC30H27Cl2N7O3
Molecular Weight604.50 g/mol
Exact Mass603.16
IUPAC Name1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
SMILES[C-]#[N+]C(=CC1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H27Cl2N7O3/c1-34-23(12-17-5-6-17)30(40)38-11-3-4-19(15-38)39-29-26(28(33)35-16-36-29)27(37-39)18-7-10-24(25(13-18)41-2)42-20-8-9-21(31)22(32)14-20/h7-10,12-14,16-17,19H,3-6,11,15H2,2H3,(H2,33,35,36)
InChIKeyZQLRVYLQKASLEK-UHFFFAOYSA-N
XLogP6.56
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.50
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (CID 123736253) is 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is [C-]#[N+]C(=CC1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?
The InChIKey is ZQLRVYLQKASLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N7O3/c1-34-23(12-17-5-6-17)30(40)38-11-3-4-19(15-38)39-29-26(28(33)35-16-36-29)27(37-39)18-7-10-24(25(13-18)41-2)42-20-8-9-21(31)22(32)14-20/h7-10,12-14,16-17,19H,3-6,11,15H2,2H3,(H2,33,35,36).
What are the key properties of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?
1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one has a molecular weight of 604.50 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is sourced from PubChem (CID 123736253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).