N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine

C23H21BrClN5O3 — CID 126637966

About N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine

N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine (PubChem CID 126637966) has the molecular formula C23H21BrClN5O3 and a molecular weight of 530.81 g/mol. Its IUPAC name is N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine.

Molecular Properties

• Compound Name: N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine
• PubChem CID: 126637966
• Molecular Formula: C23H21BrClN5O3
• Molecular Weight: 530.81 g/mol
• Exact Mass: 529.05
• IUPAC Name: N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNc1ccc3cc(Br)cnc3c1)O[C@H]2n1ccc2c(Cl)ncnc21
• InChI: InChI=1S/C23H21BrClN5O3/c1-23(2)32-18-17(10-26-14-4-3-12-7-13(24)9-27-16(12)8-14)31-22(19(18)33-23)30-6-5-15-20(25)28-11-29-21(15)30/h3-9,11,17-19,22,26H,10H2,1-2H3/t17-,18-,19-,22-/m1/s1
• InChIKey: ROPCLRHTAJAWQC-JPAWQOSXSA-N
• XLogP: 4.93
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.81
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine?

The IUPAC name of N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine (CID 126637966) is N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine.

What is the SMILES notation for N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine?

The canonical SMILES for N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNc1ccc3cc(Br)cnc3c1)O[C@H]2n1ccc2c(Cl)ncnc21.

What is the InChIKey of N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine?

The InChIKey is ROPCLRHTAJAWQC-JPAWQOSXSA-N. The full InChI is InChI=1S/C23H21BrClN5O3/c1-23(2)32-18-17(10-26-14-4-3-12-7-13(24)9-27-16(12)8-14)31-22(19(18)33-23)30-6-5-15-20(25)28-11-29-21(15)30/h3-9,11,17-19,22,26H,10H2,1-2H3/t17-,18-,19-,22-/m1/s1.

What are the key properties of N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine?

N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine has a molecular weight of 530.81 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine is sourced from PubChem (CID 126637966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).