N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine

C37H23Cl2F2N9 — CID 123901903

IUPACN-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C1C=Cc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cncc(-c4cc(Nc5nc(-c6cccnc6)nc6c5ccn6C)cc(Cl)c4F)c3)nc21
InChIInChI=1S/C37H23Cl2F2N9/c1-19-5-7-25-32(19)46-34(48-35(25)44-23-6-8-30(40)28(38)14-23)22-12-21(17-43-18-22)27-13-24(15-29(39)31(27)41)45-36-26-9-11-50(2)37(26)49-33(47-36)20-4-3-10-42-16-20/h3-18H,1H2,2H3,(H,44,46,48)(H,45,47,49)
InChIKeyXGSZQYVJWPVPAN-UHFFFAOYSA-N
MW702.56 g/mol
LogP9.66
Rot. Bonds7

About N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine

N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123901903) has the molecular formula C37H23Cl2F2N9 and a molecular weight of 702.56 g/mol. Its IUPAC name is N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID123901903
Molecular FormulaC37H23Cl2F2N9
Molecular Weight702.56 g/mol
Exact Mass701.14
IUPAC NameN-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C1C=Cc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cncc(-c4cc(Nc5nc(-c6cccnc6)nc6c5ccn6C)cc(Cl)c4F)c3)nc21
InChIInChI=1S/C37H23Cl2F2N9/c1-19-5-7-25-32(19)46-34(48-35(25)44-23-6-8-30(40)28(38)14-23)22-12-21(17-43-18-22)27-13-24(15-29(39)31(27)41)45-36-26-9-11-50(2)37(26)49-33(47-36)20-4-3-10-42-16-20/h3-18H,1H2,2H3,(H,44,46,48)(H,45,47,49)
InChIKeyXGSZQYVJWPVPAN-UHFFFAOYSA-N
XLogP9.66
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.56
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

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Cdk4/6-IN-9
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N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166625744
5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
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N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627884

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 123901903) is N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine is C=C1C=Cc2c(Nc3ccc(F)c(Cl)c3)nc(-c3cncc(-c4cc(Nc5nc(-c6cccnc6)nc6c5ccn6C)cc(Cl)c4F)c3)nc21.
What is the InChIKey of N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XGSZQYVJWPVPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23Cl2F2N9/c1-19-5-7-25-32(19)46-34(48-35(25)44-23-6-8-30(40)28(38)14-23)22-12-21(17-43-18-22)27-13-24(15-29(39)31(27)41)45-36-26-9-11-50(2)37(26)49-33(47-36)20-4-3-10-42-16-20/h3-18H,1H2,2H3,(H,44,46,48)(H,45,47,49).
What are the key properties of N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 702.56 g/mol, XLogP of 9.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123901903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).