N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine

C29H35F2N7O2 — CID 154967741

IUPACN-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine
SMILESCCOc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)cc4c3)n2)c(OCC)cc1CN1CCN(CC)CC1
InChIInChI=1S/C29H35F2N7O2/c1-5-37-8-10-38(11-9-37)18-20-14-26(40-7-3)24(15-25(20)39-6-2)33-29-32-16-23(31)27(34-29)19-12-21-17-36(4)35-28(21)22(30)13-19/h12-17H,5-11,18H2,1-4H3,(H,32,33,34)
InChIKeyWJMGQJUYNSCJMS-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.99
Rot. Bonds10

About N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine

N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine (PubChem CID 154967741) has the molecular formula C29H35F2N7O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine
PubChem CID154967741
Molecular FormulaC29H35F2N7O2
Molecular Weight551.64 g/mol
Exact Mass551.28
IUPAC NameN-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine
SMILESCCOc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)cc4c3)n2)c(OCC)cc1CN1CCN(CC)CC1
InChIInChI=1S/C29H35F2N7O2/c1-5-37-8-10-38(11-9-37)18-20-14-26(40-7-3)24(15-25(20)39-6-2)33-29-32-16-23(31)27(34-29)19-12-21-17-36(4)35-28(21)22(30)13-19/h12-17H,5-11,18H2,1-4H3,(H,32,33,34)
InChIKeyWJMGQJUYNSCJMS-UHFFFAOYSA-N
XLogP4.99
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine (CID 154967741) is N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine is CCOc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)cc4c3)n2)c(OCC)cc1CN1CCN(CC)CC1.
What is the InChIKey of N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine?
The InChIKey is WJMGQJUYNSCJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O2/c1-5-37-8-10-38(11-9-37)18-20-14-26(40-7-3)24(15-25(20)39-6-2)33-29-32-16-23(31)27(34-29)19-12-21-17-36(4)35-28(21)22(30)13-19/h12-17H,5-11,18H2,1-4H3,(H,32,33,34).
What are the key properties of N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine?
N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine has a molecular weight of 551.64 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 154967741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).