(Z)-1-[4-[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 122198065

IUPAC(Z)-1-[4-[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(=C\C1CC1)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H27Cl2N7O3/c1-34-23(13-17-3-4-17)30(40)38-11-9-19(10-12-38)39-29-26(28(33)35-16-36-29)27(37-39)18-5-8-24(25(14-18)41-2)42-20-6-7-21(31)22(32)15-20/h5-8,13-17,19H,3-4,9-12H2,2H3,(H2,33,35,36)/b23-13-
InChIKeyIQJSDFFWYXACPO-QRVIBDJDSA-N
MW604.50 g/mol
LogP6.56
Rot. Bonds7

About (Z)-1-[4-[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

(Z)-1-[4-[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 122198065) has the molecular formula C30H27Cl2N7O3 and a molecular weight of 604.50 g/mol. Its IUPAC name is (Z)-1-[4-[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 Name(Z)-1-[4-[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 CID122198065
Molecular FormulaC30H27Cl2N7O3
Molecular Weight604.50 g/mol
Exact Mass603.16
IUPAC Name(Z)-1-[4-[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(=C\C1CC1)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H27Cl2N7O3/c1-34-23(13-17-3-4-17)30(40)38-11-9-19(10-12-38)39-29-26(28(33)35-16-36-29)27(37-39)18-5-8-24(25(14-18)41-2)42-20-6-7-21(31)22(32)15-20/h5-8,13-17,19H,3-4,9-12H2,2H3,(H2,33,35,36)/b23-13-
InChIKeyIQJSDFFWYXACPO-QRVIBDJDSA-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 (Z)-1-[4-[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 (Z)-1-[4-[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 122198065) is (Z)-1-[4-[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 (Z)-1-[4-[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 (Z)-1-[4-[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(=C\C1CC1)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of (Z)-1-[4-[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 IQJSDFFWYXACPO-QRVIBDJDSA-N. The full InChI is InChI=1S/C30H27Cl2N7O3/c1-34-23(13-17-3-4-17)30(40)38-11-9-19(10-12-38)39-29-26(28(33)35-16-36-29)27(37-39)18-5-8-24(25(14-18)41-2)42-20-6-7-21(31)22(32)15-20/h5-8,13-17,19H,3-4,9-12H2,2H3,(H2,33,35,36)/b23-13-.
What are the key properties of (Z)-1-[4-[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?
(Z)-1-[4-[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 (Z)-1-[4-[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 122198065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).