N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine

C27H34FN9O — CID 90147126

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCN(C)C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C27H34FN9O/c1-17-14-19-20(29-17)6-7-22(26(19)28)38-27-31-23(30-24-15-21(33-34-24)18-4-5-18)16-25(32-27)37-12-10-36(11-13-37)9-8-35(2)3/h6-7,14-16,18,29H,4-5,8-13H2,1-3H3,(H2,30,31,32,33,34)
InChIKeyVIUSOBPDZYMRKF-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.23
Rot. Bonds9

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (PubChem CID 90147126) has the molecular formula C27H34FN9O and a molecular weight of 519.63 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
PubChem CID90147126
Molecular FormulaC27H34FN9O
Molecular Weight519.63 g/mol
Exact Mass519.29
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCN(C)C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C27H34FN9O/c1-17-14-19-20(29-17)6-7-22(26(19)28)38-27-31-23(30-24-15-21(33-34-24)18-4-5-18)16-25(32-27)37-12-10-36(11-13-37)9-8-35(2)3/h6-7,14-16,18,29H,4-5,8-13H2,1-3H3,(H2,30,31,32,33,34)
InChIKeyVIUSOBPDZYMRKF-UHFFFAOYSA-N
XLogP4.23
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (CID 90147126) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCN(C)C)CC4)n3)ccc2[nH]1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The InChIKey is VIUSOBPDZYMRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9O/c1-17-14-19-20(29-17)6-7-22(26(19)28)38-27-31-23(30-24-15-21(33-34-24)18-4-5-18)16-25(32-27)37-12-10-36(11-13-37)9-8-35(2)3/h6-7,14-16,18,29H,4-5,8-13H2,1-3H3,(H2,30,31,32,33,34).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine has a molecular weight of 519.63 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is sourced from PubChem (CID 90147126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).