5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine

C24H23ClFN7O3 — CID 145022920

IUPAC5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2cc(OC)c(Nc3ncc(Cl)c(-c4c[nH]c5cccc(F)c45)n3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H23ClFN7O3/c1-27-13-6-7-32(12-13)19-9-21(36-2)18(8-20(19)33(34)35)30-24-29-11-15(25)23(31-24)14-10-28-17-5-3-4-16(26)22(14)17/h3-5,8-11,13,27-28H,6-7,12H2,1-2H3,(H,29,30,31)/t13-/m1/s1
InChIKeyJPPYORPOHPSHLW-CYBMUJFWSA-N
MW511.95 g/mol
LogP4.88
Rot. Bonds7

About 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine

5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine (PubChem CID 145022920) has the molecular formula C24H23ClFN7O3 and a molecular weight of 511.95 g/mol. Its IUPAC name is 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
PubChem CID145022920
Molecular FormulaC24H23ClFN7O3
Molecular Weight511.95 g/mol
Exact Mass511.15
IUPAC Name5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2cc(OC)c(Nc3ncc(Cl)c(-c4c[nH]c5cccc(F)c45)n3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H23ClFN7O3/c1-27-13-6-7-32(12-13)19-9-21(36-2)18(8-20(19)33(34)35)30-24-29-11-15(25)23(31-24)14-10-28-17-5-3-4-16(26)22(14)17/h3-5,8-11,13,27-28H,6-7,12H2,1-2H3,(H,29,30,31)/t13-/m1/s1
InChIKeyJPPYORPOHPSHLW-CYBMUJFWSA-N
XLogP4.88
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.95
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine (CID 145022920) is 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine is CN[C@@H]1CCN(c2cc(OC)c(Nc3ncc(Cl)c(-c4c[nH]c5cccc(F)c45)n3)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
The InChIKey is JPPYORPOHPSHLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23ClFN7O3/c1-27-13-6-7-32(12-13)19-9-21(36-2)18(8-20(19)33(34)35)30-24-29-11-15(25)23(31-24)14-10-28-17-5-3-4-16(26)22(14)17/h3-5,8-11,13,27-28H,6-7,12H2,1-2H3,(H,29,30,31)/t13-/m1/s1.
What are the key properties of 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine has a molecular weight of 511.95 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-fluoro-1H-indol-3-yl)-N-[2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine is sourced from PubChem (CID 145022920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).