3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

C33H44ClFN8O — CID 169145695

About 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (PubChem CID 169145695) has the molecular formula C33H44ClFN8O and a molecular weight of 623.22 g/mol. Its IUPAC name is 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.

Molecular Properties

• Compound Name: 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
• PubChem CID: 169145695
• Molecular Formula: C33H44ClFN8O
• Molecular Weight: 623.22 g/mol
• Exact Mass: 622.33
• IUPAC Name: 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(N)c(Cl)c3C2)C[C@]12CCCC1(C)C=CC=CC12
• InChI: InChI=1S/C33H44ClFN8O/c1-31-9-4-3-8-26(31)33(12-5-10-31)17-24-23(19-40(33)2)29(41-13-7-15-43-25(20-41)27(34)28(36)39-43)38-30(37-24)44-21-32-11-6-14-42(32)18-22(35)16-32/h3-4,8-9,22,26H,5-7,10-21H2,1-2H3,(H2,36,39)/t22-,26?,31?,32+,33+/m1/s1
• InChIKey: HSPBPIHCMTWSPU-BFJYOLPASA-N
• XLogP: 4.93
• TPSA: 88.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.22
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?

The IUPAC name of 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (CID 169145695) is 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.

What is the SMILES notation for 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?

The canonical SMILES for 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(N)c(Cl)c3C2)C[C@]12CCCC1(C)C=CC=CC12.

What is the InChIKey of 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?

The InChIKey is HSPBPIHCMTWSPU-BFJYOLPASA-N. The full InChI is InChI=1S/C33H44ClFN8O/c1-31-9-4-3-8-26(31)33(12-5-10-31)17-24-23(19-40(33)2)29(41-13-7-15-43-25(20-41)27(34)28(36)39-43)38-30(37-24)44-21-32-11-6-14-42(32)18-22(35)16-32/h3-4,8-9,22,26H,5-7,10-21H2,1-2H3,(H2,36,39)/t22-,26?,31?,32+,33+/m1/s1.

What are the key properties of 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?

3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine has a molecular weight of 623.22 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6',8a-dimethylspiro[1,2,3,4a-tetrahydronaphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is sourced from PubChem (CID 169145695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).