1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

C29H32ClF2N7O — CID 166080660

IUPAC1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCc1cc2[nH]ncc2c(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OCC4(CN(C)C)CC4)nc3c2F)c1Cl
InChIInChI=1S/C29H32ClF2N7O/c1-15-8-21-19(10-33-37-21)22(24(15)30)23-20(31)9-18-26(25(23)32)35-28(40-14-29(6-7-29)13-38(2)3)36-27(18)39-11-16-4-5-17(12-39)34-16/h8-10,16-17,34H,4-7,11-14H2,1-3H3,(H,33,37)
InChIKeyNFRJMHKZBCLWAQ-UHFFFAOYSA-N
MW568.07 g/mol
LogP5.07
Rot. Bonds7

About 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (PubChem CID 166080660) has the molecular formula C29H32ClF2N7O and a molecular weight of 568.07 g/mol. Its IUPAC name is 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
PubChem CID166080660
Molecular FormulaC29H32ClF2N7O
Molecular Weight568.07 g/mol
Exact Mass567.23
IUPAC Name1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCc1cc2[nH]ncc2c(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OCC4(CN(C)C)CC4)nc3c2F)c1Cl
InChIInChI=1S/C29H32ClF2N7O/c1-15-8-21-19(10-33-37-21)22(24(15)30)23-20(31)9-18-26(25(23)32)35-28(40-14-29(6-7-29)13-38(2)3)36-27(18)39-11-16-4-5-17(12-39)34-16/h8-10,16-17,34H,4-7,11-14H2,1-3H3,(H,33,37)
InChIKeyNFRJMHKZBCLWAQ-UHFFFAOYSA-N
XLogP5.07
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (CID 166080660) is 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is Cc1cc2[nH]ncc2c(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OCC4(CN(C)C)CC4)nc3c2F)c1Cl.
What is the InChIKey of 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is NFRJMHKZBCLWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N7O/c1-15-8-21-19(10-33-37-21)22(24(15)30)23-20(31)9-18-26(25(23)32)35-28(40-14-29(6-7-29)13-38(2)3)36-27(18)39-11-16-4-5-17(12-39)34-16/h8-10,16-17,34H,4-7,11-14H2,1-3H3,(H,33,37).
What are the key properties of 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 568.07 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 166080660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).