5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine

C27H25FN8 — CID 118234597

IUPAC5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine
SMILESC[C@H]1CNCCN1c1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12
InChIInChI=1S/C27H25FN8/c1-15-12-29-9-10-36(15)27-23-19(16-4-5-16)13-30-14-22(23)34-26(35-27)17-6-8-32-25-18(17)11-21(33-25)24-20(28)3-2-7-31-24/h2-3,6-8,11,13-16,29H,4-5,9-10,12H2,1H3,(H,32,33)/t15-/m0/s1
InChIKeyAGXJVDINUHPDKF-HNNXBMFYSA-N
MW480.55 g/mol
LogP4.44
Rot. Bonds4

About 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine

5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine (PubChem CID 118234597) has the molecular formula C27H25FN8 and a molecular weight of 480.55 g/mol. Its IUPAC name is 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine
PubChem CID118234597
Molecular FormulaC27H25FN8
Molecular Weight480.55 g/mol
Exact Mass480.22
IUPAC Name5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine
SMILESC[C@H]1CNCCN1c1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12
InChIInChI=1S/C27H25FN8/c1-15-12-29-9-10-36(15)27-23-19(16-4-5-16)13-30-14-22(23)34-26(35-27)17-6-8-32-25-18(17)11-21(33-25)24-20(28)3-2-7-31-24/h2-3,6-8,11,13-16,29H,4-5,9-10,12H2,1H3,(H,32,33)/t15-/m0/s1
InChIKeyAGXJVDINUHPDKF-HNNXBMFYSA-N
XLogP4.44
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine?
The IUPAC name of 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine (CID 118234597) is 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine?
The canonical SMILES for 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine is C[C@H]1CNCCN1c1nc(-c2ccnc3[nH]c(-c4ncccc4F)cc23)nc2cncc(C3CC3)c12.
What is the InChIKey of 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine?
The InChIKey is AGXJVDINUHPDKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25FN8/c1-15-12-29-9-10-36(15)27-23-19(16-4-5-16)13-30-14-22(23)34-26(35-27)17-6-8-32-25-18(17)11-21(33-25)24-20(28)3-2-7-31-24/h2-3,6-8,11,13-16,29H,4-5,9-10,12H2,1H3,(H,32,33)/t15-/m0/s1.
What are the key properties of 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine?
5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 480.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118234597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).