(3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine

C26H30ClN7OS — CID 159899621

About (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine

(3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine (PubChem CID 159899621) has the molecular formula C26H30ClN7OS and a molecular weight of 524.09 g/mol. Its IUPAC name is (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine
• PubChem CID: 159899621
• Molecular Formula: C26H30ClN7OS
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.19
• IUPAC Name: (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine
• SMILES: C=C1C=C(N2CC[C@H](N)C2)c2ccc(Sc3nc(N4CC[C@@H](N)C4)c4c(Cl)c(CC)[nH]c4n3)cc2O1
• InChI: InChI=1S/C26H30ClN7OS/c1-3-19-23(27)22-24(30-19)31-26(32-25(22)34-9-7-16(29)13-34)36-17-4-5-18-20(33-8-6-15(28)12-33)10-14(2)35-21(18)11-17/h4-5,10-11,15-16H,2-3,6-9,12-13,28-29H2,1H3,(H,30,31,32)/t15-,16+/m0/s1
• InChIKey: XARYEHIFSXQASY-JKSUJKDBSA-N
• XLogP: 4.14
• TPSA: 109.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine?

The IUPAC name of (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine (CID 159899621) is (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine.

What is the SMILES notation for (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine?

The canonical SMILES for (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine is C=C1C=C(N2CC[C@H](N)C2)c2ccc(Sc3nc(N4CC[C@@H](N)C4)c4c(Cl)c(CC)[nH]c4n3)cc2O1.

What is the InChIKey of (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine?

The InChIKey is XARYEHIFSXQASY-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H30ClN7OS/c1-3-19-23(27)22-24(30-19)31-26(32-25(22)34-9-7-16(29)13-34)36-17-4-5-18-20(33-8-6-15(28)12-33)10-14(2)35-21(18)11-17/h4-5,10-11,15-16H,2-3,6-9,12-13,28-29H2,1H3,(H,30,31,32)/t15-,16+/m0/s1.

What are the key properties of (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine?

(3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine has a molecular weight of 524.09 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 159899621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).