N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

C30H37F2N7O — CID 154967762

IUPACN-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
SMILESCCOc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)c(C(C)C)c4c3)n2)ccc1CN1CCN(CC)CC1
InChIInChI=1S/C30H37F2N7O/c1-6-38-10-12-39(13-11-38)18-20-8-9-22(16-26(20)40-7-2)34-30-33-17-25(32)27(35-30)21-14-23-28(24(31)15-21)36-37(5)29(23)19(3)4/h8-9,14-17,19H,6-7,10-13,18H2,1-5H3,(H,33,34,35)
InChIKeyFTHTWOLWBQSIAM-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.71
Rot. Bonds9

About N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (PubChem CID 154967762) has the molecular formula C30H37F2N7O and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
PubChem CID154967762
Molecular FormulaC30H37F2N7O
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC NameN-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
SMILESCCOc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)c(C(C)C)c4c3)n2)ccc1CN1CCN(CC)CC1
InChIInChI=1S/C30H37F2N7O/c1-6-38-10-12-39(13-11-38)18-20-8-9-22(16-26(20)40-7-2)34-30-33-17-25(32)27(35-30)21-14-23-28(24(31)15-21)36-37(5)29(23)19(3)4/h8-9,14-17,19H,6-7,10-13,18H2,1-5H3,(H,33,34,35)
InChIKeyFTHTWOLWBQSIAM-UHFFFAOYSA-N
XLogP5.71
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (CID 154967762) is N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is CCOc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)c(C(C)C)c4c3)n2)ccc1CN1CCN(CC)CC1.
What is the InChIKey of N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The InChIKey is FTHTWOLWBQSIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O/c1-6-38-10-12-39(13-11-38)18-20-8-9-22(16-26(20)40-7-2)34-30-33-17-25(32)27(35-30)21-14-23-28(24(31)15-21)36-37(5)29(23)19(3)4/h8-9,14-17,19H,6-7,10-13,18H2,1-5H3,(H,33,34,35).
What are the key properties of N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine has a molecular weight of 549.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 154967762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).