5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine

C25H25ClFN7O2 — CID 166477432

IUPAC5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine
SMILESCN(C)[C@@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cn(C)c5c(F)cccc45)n3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C25H25ClFN7O2/c1-31(2)16-9-10-33(13-16)21-8-7-15(11-22(21)34(35)36)29-25-28-12-19(26)23(30-25)18-14-32(3)24-17(18)5-4-6-20(24)27/h4-8,11-12,14,16H,9-10,13H2,1-3H3,(H,28,29,30)/t16-/m1/s1
InChIKeyHRINPSRZWVQDHM-MRXNPFEDSA-N
MW509.97 g/mol
LogP5.22
Rot. Bonds6

About 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine

5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 166477432) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID166477432
Molecular FormulaC25H25ClFN7O2
Molecular Weight509.97 g/mol
Exact Mass509.17
IUPAC Name5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine
SMILESCN(C)[C@@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cn(C)c5c(F)cccc45)n3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C25H25ClFN7O2/c1-31(2)16-9-10-33(13-16)21-8-7-15(11-22(21)34(35)36)29-25-28-12-19(26)23(30-25)18-14-32(3)24-17(18)5-4-6-20(24)27/h4-8,11-12,14,16H,9-10,13H2,1-3H3,(H,28,29,30)/t16-/m1/s1
InChIKeyHRINPSRZWVQDHM-MRXNPFEDSA-N
XLogP5.22
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine (CID 166477432) is 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine is CN(C)[C@@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cn(C)c5c(F)cccc45)n3)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is HRINPSRZWVQDHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c1-31(2)16-9-10-33(13-16)21-8-7-15(11-22(21)34(35)36)29-25-28-12-19(26)23(30-25)18-14-32(3)24-17(18)5-4-6-20(24)27/h4-8,11-12,14,16H,9-10,13H2,1-3H3,(H,28,29,30)/t16-/m1/s1.
What are the key properties of 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 509.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-nitrophenyl]-4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166477432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).